(3S,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-methylazetidin-2-one

C23H19Cl2NO2 — CID 68804778

IUPAC(3S,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-methylazetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@@](C)(c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H19Cl2NO2/c1-23(16-4-3-5-18(25)14-16)21(15-6-8-17(24)9-7-15)26(22(23)27)19-10-12-20(28-2)13-11-19/h3-14,21H,1-2H3/t21-,23+/m1/s1
InChIKeyMGDZBPNNSCFUCP-GGAORHGYSA-N
MW412.32 g/mol
LogP6.05
Rot. Bonds4

About (3S,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-methylazetidin-2-one

(3S,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-methylazetidin-2-one (PubChem CID 68804778) has the molecular formula C23H19Cl2NO2 and a molecular weight of 412.32 g/mol. Its IUPAC name is (3S,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-methylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-methylazetidin-2-one
PubChem CID68804778
Molecular FormulaC23H19Cl2NO2
Molecular Weight412.32 g/mol
Exact Mass411.08
IUPAC Name(3S,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-methylazetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@@](C)(c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H19Cl2NO2/c1-23(16-4-3-5-18(25)14-16)21(15-6-8-17(24)9-7-15)26(22(23)27)19-10-12-20(28-2)13-11-19/h3-14,21H,1-2H3/t21-,23+/m1/s1
InChIKeyMGDZBPNNSCFUCP-GGAORHGYSA-N
XLogP6.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.32
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-methylazetidin-2-one?
The IUPAC name of (3S,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-methylazetidin-2-one (CID 68804778) is (3S,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-methylazetidin-2-one.
What is the SMILES notation for (3S,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-methylazetidin-2-one?
The canonical SMILES for (3S,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-methylazetidin-2-one is COc1ccc(N2C(=O)[C@@](C)(c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (3S,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-methylazetidin-2-one?
The InChIKey is MGDZBPNNSCFUCP-GGAORHGYSA-N. The full InChI is InChI=1S/C23H19Cl2NO2/c1-23(16-4-3-5-18(25)14-16)21(15-6-8-17(24)9-7-15)26(22(23)27)19-10-12-20(28-2)13-11-19/h3-14,21H,1-2H3/t21-,23+/m1/s1.
What are the key properties of (3S,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-methylazetidin-2-one?
(3S,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-methylazetidin-2-one has a molecular weight of 412.32 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-methylazetidin-2-one is sourced from PubChem (CID 68804778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).