(3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-methylphenoxy)-1-(4-fluorophenyl)azetidin-2-one

C23H17ClFNO4 — CID 1046176

IUPAC(3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-methylphenoxy)-1-(4-fluorophenyl)azetidin-2-one
SMILESCc1cc(Cl)ccc1O[C@@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H17ClFNO4/c1-13-10-15(24)3-9-18(13)30-22-21(14-2-8-19-20(11-14)29-12-28-19)26(23(22)27)17-6-4-16(25)5-7-17/h2-11,21-22H,12H2,1H3/t21-,22+/m1/s1
InChIKeyFXVNSTZPSHWZMB-YADHBBJMSA-N
MW425.84 g/mol
LogP5.05
Rot. Bonds4

About (3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-methylphenoxy)-1-(4-fluorophenyl)azetidin-2-one

(3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-methylphenoxy)-1-(4-fluorophenyl)azetidin-2-one (PubChem CID 1046176) has the molecular formula C23H17ClFNO4 and a molecular weight of 425.84 g/mol. Its IUPAC name is (3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-methylphenoxy)-1-(4-fluorophenyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-methylphenoxy)-1-(4-fluorophenyl)azetidin-2-one
PubChem CID1046176
Molecular FormulaC23H17ClFNO4
Molecular Weight425.84 g/mol
Exact Mass425.08
IUPAC Name(3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-methylphenoxy)-1-(4-fluorophenyl)azetidin-2-one
SMILESCc1cc(Cl)ccc1O[C@@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H17ClFNO4/c1-13-10-15(24)3-9-18(13)30-22-21(14-2-8-19-20(11-14)29-12-28-19)26(23(22)27)17-6-4-16(25)5-7-17/h2-11,21-22H,12H2,1H3/t21-,22+/m1/s1
InChIKeyFXVNSTZPSHWZMB-YADHBBJMSA-N
XLogP5.05
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.84
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-methylphenoxy)-1-(4-fluorophenyl)azetidin-2-one 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

(3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(2-methylphenoxy)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
CID 1046154
(3R,4S)-3-(4-chloro-2-methylphenoxy)-4-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)azetidin-2-one
CID 1046306
4-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)-3-phenoxyazetidin-2-one
CID 621192
4-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)-3-(4-methoxyphenoxy)azetidin-2-one
CID 2942982
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenoxy)azetidin-2-one
CID 2201304
(3S,4S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)azetidin-2-one
CID 124503589
(3R,4R)-3-amino-1,4-bis(1,3-benzodioxol-5-yl)azetidin-2-one
CID 124503701
ethyl 4-[(2S,3S)-3-(4-chloro-2-methylphenoxy)-2-(2-methoxyphenyl)-4-oxoazetidin-1-yl]benzoate
CID 1046342
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108601228
3-amino-4-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)azetidin-2-one
CID 102536977
(3S,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)azetidin-2-one
CID 124504201
2-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione
CID 98121953

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-methylphenoxy)-1-(4-fluorophenyl)azetidin-2-one?
The IUPAC name of (3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-methylphenoxy)-1-(4-fluorophenyl)azetidin-2-one (CID 1046176) is (3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-methylphenoxy)-1-(4-fluorophenyl)azetidin-2-one.
What is the SMILES notation for (3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-methylphenoxy)-1-(4-fluorophenyl)azetidin-2-one?
The canonical SMILES for (3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-methylphenoxy)-1-(4-fluorophenyl)azetidin-2-one is Cc1cc(Cl)ccc1O[C@@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-methylphenoxy)-1-(4-fluorophenyl)azetidin-2-one?
The InChIKey is FXVNSTZPSHWZMB-YADHBBJMSA-N. The full InChI is InChI=1S/C23H17ClFNO4/c1-13-10-15(24)3-9-18(13)30-22-21(14-2-8-19-20(11-14)29-12-28-19)26(23(22)27)17-6-4-16(25)5-7-17/h2-11,21-22H,12H2,1H3/t21-,22+/m1/s1.
What are the key properties of (3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-methylphenoxy)-1-(4-fluorophenyl)azetidin-2-one?
(3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-methylphenoxy)-1-(4-fluorophenyl)azetidin-2-one has a molecular weight of 425.84 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-methylphenoxy)-1-(4-fluorophenyl)azetidin-2-one is sourced from PubChem (CID 1046176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).