5-[4-[1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid

C31H25F2NO5 — CID 69117082

IUPAC5-[4-[1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(-c2ccc(C3C(CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)ccc1O
InChIInChI=1S/C31H25F2NO5/c32-22-8-5-19(6-9-22)27(35)16-14-25-29(34(30(25)37)24-12-10-23(33)11-13-24)20-3-1-18(2-4-20)21-7-15-28(36)26(17-21)31(38)39/h1-13,15,17,25,27,29,35-36H,14,16H2,(H,38,39)/t25?,27-,29?/m0/s1
InChIKeyDJGGIUQZJYJUQJ-HJZFWRQVSA-N
MW529.54 g/mol
LogP6.25
Rot. Bonds8

About 5-[4-[1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid

5-[4-[1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid (PubChem CID 69117082) has the molecular formula C31H25F2NO5 and a molecular weight of 529.54 g/mol. Its IUPAC name is 5-[4-[1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[4-[1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid
PubChem CID69117082
Molecular FormulaC31H25F2NO5
Molecular Weight529.54 g/mol
Exact Mass529.17
IUPAC Name5-[4-[1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(-c2ccc(C3C(CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)ccc1O
InChIInChI=1S/C31H25F2NO5/c32-22-8-5-19(6-9-22)27(35)16-14-25-29(34(30(25)37)24-12-10-23(33)11-13-24)20-3-1-18(2-4-20)21-7-15-28(36)26(17-21)31(38)39/h1-13,15,17,25,27,29,35-36H,14,16H2,(H,38,39)/t25?,27-,29?/m0/s1
InChIKeyDJGGIUQZJYJUQJ-HJZFWRQVSA-N
XLogP6.25
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[4-[1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid (CID 69117082) is 5-[4-[1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[4-[1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[4-[1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid is O=C(O)c1cc(-c2ccc(C3C(CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)ccc1O.
What is the InChIKey of 5-[4-[1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid?
The InChIKey is DJGGIUQZJYJUQJ-HJZFWRQVSA-N. The full InChI is InChI=1S/C31H25F2NO5/c32-22-8-5-19(6-9-22)27(35)16-14-25-29(34(30(25)37)24-12-10-23(33)11-13-24)20-3-1-18(2-4-20)21-7-15-28(36)26(17-21)31(38)39/h1-13,15,17,25,27,29,35-36H,14,16H2,(H,38,39)/t25?,27-,29?/m0/s1.
What are the key properties of 5-[4-[1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid?
5-[4-[1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid has a molecular weight of 529.54 g/mol, XLogP of 6.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 69117082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).