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

C31H25F2NO5 — CID 69497585

IUPAC4-[4-[(2S,3R)-2-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(-c2ccc([C@@]3(c4ccc(F)cc4)NC(=O)[C@@H]3CC[C@H](O)c3ccc(F)cc3)cc2)cc1O
InChIInChI=1S/C31H25F2NO5/c32-23-10-3-19(4-11-23)27(35)16-15-26-29(37)34-31(26,22-8-12-24(33)13-9-22)21-6-1-18(2-7-21)20-5-14-25(30(38)39)28(36)17-20/h1-14,17,26-27,35-36H,15-16H2,(H,34,37)(H,38,39)/t26-,27-,31-/m0/s1
InChIKeyZPTBDDCPWAHSTR-HEWUYBSCSA-N
MW529.54 g/mol
LogP5.54
Rot. Bonds8

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

4-[4-[(2S,3R)-2-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid (PubChem CID 69497585) has the molecular formula C31H25F2NO5 and a molecular weight of 529.54 g/mol. Its IUPAC name is 4-[4-[(2S,3R)-2-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[4-[(2S,3R)-2-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid
PubChem CID69497585
Molecular FormulaC31H25F2NO5
Molecular Weight529.54 g/mol
Exact Mass529.17
IUPAC Name4-[4-[(2S,3R)-2-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(-c2ccc([C@@]3(c4ccc(F)cc4)NC(=O)[C@@H]3CC[C@H](O)c3ccc(F)cc3)cc2)cc1O
InChIInChI=1S/C31H25F2NO5/c32-23-10-3-19(4-11-23)27(35)16-15-26-29(37)34-31(26,22-8-12-24(33)13-9-22)21-6-1-18(2-7-21)20-5-14-25(30(38)39)28(36)17-20/h1-14,17,26-27,35-36H,15-16H2,(H,34,37)(H,38,39)/t26-,27-,31-/m0/s1
InChIKeyZPTBDDCPWAHSTR-HEWUYBSCSA-N
XLogP5.54
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-2-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate
CID 87701676
N-[3-[4-[(2S,3R)-2-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]phenyl]acetamide
CID 69117286
5-[4-[1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid
CID 69117082
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-phenylphenyl)-1-phenylazetidin-2-one
CID 141160315
[2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-2-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] acetate
CID 69117984
4-[4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid
CID 91236503
2-hydroxy-4-(2,4,6-trifluorophenyl)benzoic acid
CID 53226948
[4-[4-[5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
CID 143298912
[3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
CID 72783345
4-(3,4-difluorophenyl)-2-hydroxybenzoic acid
CID 53225879
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
CID 69257560
2-hydroxy-4-(4-methylphenyl)benzoic acid
CID 53224890

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S,3R)-2-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[4-[(2S,3R)-2-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid (CID 69497585) is 4-[4-[(2S,3R)-2-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[4-[(2S,3R)-2-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[4-[(2S,3R)-2-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid is O=C(O)c1ccc(-c2ccc([C@@]3(c4ccc(F)cc4)NC(=O)[C@@H]3CC[C@H](O)c3ccc(F)cc3)cc2)cc1O.
What is the InChIKey of 4-[4-[(2S,3R)-2-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid?
The InChIKey is ZPTBDDCPWAHSTR-HEWUYBSCSA-N. The full InChI is InChI=1S/C31H25F2NO5/c32-23-10-3-19(4-11-23)27(35)16-15-26-29(37)34-31(26,22-8-12-24(33)13-9-22)21-6-1-18(2-7-21)20-5-14-25(30(38)39)28(36)17-20/h1-14,17,26-27,35-36H,15-16H2,(H,34,37)(H,38,39)/t26-,27-,31-/m0/s1.
What are the key properties of 4-[4-[(2S,3R)-2-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid?
4-[4-[(2S,3R)-2-(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 5.54, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S,3R)-2-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 69497585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).