General Information of the Compound
Compound ID
CP0238687
Compound Name
4-[4-[8-fluoro-4-(4-hydroxyphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]butanoic acid
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Structure
Formula
C26H23FO5
Molecular Weight
434.463
Canonical SMILES
OC(=O)CCCOc1ccc(cc1)C1=C(CCOc2cc(F)ccc12)c1ccc(O)cc1
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InChI
InChI=1S/C26H23FO5/c27-19-7-12-23-24(16-19)32-15-13-22(17-3-8-20(28)9-4-17)26(23)18-5-10-21(11-6-18)31-14-1-2-25(29)30/h3-12,16,28H,1-2,13-15H2,(H,29,30)
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InChIKey
IUOGSZBWLCLRBZ-UHFFFAOYSA-N
Physicochemical Property
logP
5.5165
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
75.99
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
32

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 145968523
ChEMBL ID
CHEMBL4225078