[(Z)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] 4-methylbenzoate

C33H27F2NO4 — CID 50924001

IUPAC[(Z)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC/C(=C\C[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(O)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C33H27F2NO4/c1-21-2-4-24(5-3-21)33(39)40-20-25(22-6-11-26(34)12-7-22)10-19-30-31(23-8-17-29(37)18-9-23)36(32(30)38)28-15-13-27(35)14-16-28/h2-18,30-31,37H,19-20H2,1H3/b25-10+/t30-,31-/m1/s1
InChIKeyCXLXAAWCYNYBQA-BJZVBGKTSA-N
MW539.58 g/mol
LogP7.01
Rot. Bonds8

About [(Z)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] 4-methylbenzoate

[(Z)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] 4-methylbenzoate (PubChem CID 50924001) has the molecular formula C33H27F2NO4 and a molecular weight of 539.58 g/mol. Its IUPAC name is [(Z)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] 4-methylbenzoate.

Molecular Properties

Compound Name[(Z)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] 4-methylbenzoate
PubChem CID50924001
Molecular FormulaC33H27F2NO4
Molecular Weight539.58 g/mol
Exact Mass539.19
IUPAC Name[(Z)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC/C(=C\C[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(O)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C33H27F2NO4/c1-21-2-4-24(5-3-21)33(39)40-20-25(22-6-11-26(34)12-7-22)10-19-30-31(23-8-17-29(37)18-9-23)36(32(30)38)28-15-13-27(35)14-16-28/h2-18,30-31,37H,19-20H2,1H3/b25-10+/t30-,31-/m1/s1
InChIKeyCXLXAAWCYNYBQA-BJZVBGKTSA-N
XLogP7.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.58
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(Z)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ezetimibe ketone
CID 9801494
4-[(4-Phenylbenzoyl)-[(4-phenylmethoxyphenyl)methyl]amino]benzoic acid
CID 145982329
Hyzetimibe
CID 50923862
3-Dehydroxy Ezetimibe
CID 10408252
(3R,4S)-4-(4-(Benzyloxy)phenyl)-1-(4-fluorophenyl)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)azetidin-2-one
CID 10577302
3'-Anhydro Ezetimibe
CID 10644168
(3R,4S)-4-(4-(Benzyloxy)phenyl)-1-(4-fluorophenyl)-3-(3-(4-fluorophenyl)-3-oxopropyl)azetidin-2-one
CID 10720110
(3R,4S)-1-(4-fluorophenyl)-3-(3-hydroxy-3,3-diphenylpropyl)-4-(4-methoxyphenyl)azetidin-2-one
CID 42604774
(3R,4S)-4-(4-(Benzyloxy)phenyl)-1-(4-fluorophenyl)-3-(3-(4-fluorophenyl)-3-oxoprop-1-en-1-yl)azetidin-2-one
CID 9827107
(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
CID 15378296
(3R,4S)-4-(4-(benzyloxy)phenyl)-1-(4-fluorophenyl)-3-((Z)-3-(4-fluorophenyl)-allyl)azetidin-2-one
CID 44814693
1-(4-Fluorophenyl)-3-[3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 75582712

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] 4-methylbenzoate?
The IUPAC name of [(Z)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] 4-methylbenzoate (CID 50924001) is [(Z)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] 4-methylbenzoate.
What is the SMILES notation for [(Z)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] 4-methylbenzoate?
The canonical SMILES for [(Z)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] 4-methylbenzoate is Cc1ccc(C(=O)OC/C(=C\C[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(O)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of [(Z)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] 4-methylbenzoate?
The InChIKey is CXLXAAWCYNYBQA-BJZVBGKTSA-N. The full InChI is InChI=1S/C33H27F2NO4/c1-21-2-4-24(5-3-21)33(39)40-20-25(22-6-11-26(34)12-7-22)10-19-30-31(23-8-17-29(37)18-9-23)36(32(30)38)28-15-13-27(35)14-16-28/h2-18,30-31,37H,19-20H2,1H3/b25-10+/t30-,31-/m1/s1.
What are the key properties of [(Z)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] 4-methylbenzoate?
[(Z)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] 4-methylbenzoate has a molecular weight of 539.58 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] 4-methylbenzoate is sourced from PubChem (CID 50924001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).