(3R,4S)-3-(4-chloro-2-methylphenoxy)-4-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)azetidin-2-one

C26H26ClNO4 — CID 1046306

IUPAC(3R,4S)-3-(4-chloro-2-methylphenoxy)-4-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)azetidin-2-one
SMILESCOc1ccc([C@H]2[C@@H](Oc3ccc(Cl)cc3C)C(=O)N2c2ccc(C)c(C)c2)cc1OC
InChIInChI=1S/C26H26ClNO4/c1-15-6-9-20(13-16(15)2)28-24(18-7-10-22(30-4)23(14-18)31-5)25(26(28)29)32-21-11-8-19(27)12-17(21)3/h6-14,24-25H,1-5H3/t24-,25+/m0/s1
InChIKeyVQIPYJFQSMXXMS-LOSJGSFVSA-N
MW451.95 g/mol
LogP5.82
Rot. Bonds6

About (3R,4S)-3-(4-chloro-2-methylphenoxy)-4-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)azetidin-2-one

(3R,4S)-3-(4-chloro-2-methylphenoxy)-4-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)azetidin-2-one (PubChem CID 1046306) has the molecular formula C26H26ClNO4 and a molecular weight of 451.95 g/mol. Its IUPAC name is (3R,4S)-3-(4-chloro-2-methylphenoxy)-4-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-(4-chloro-2-methylphenoxy)-4-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)azetidin-2-one
PubChem CID1046306
Molecular FormulaC26H26ClNO4
Molecular Weight451.95 g/mol
Exact Mass451.16
IUPAC Name(3R,4S)-3-(4-chloro-2-methylphenoxy)-4-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)azetidin-2-one
SMILESCOc1ccc([C@H]2[C@@H](Oc3ccc(Cl)cc3C)C(=O)N2c2ccc(C)c(C)c2)cc1OC
InChIInChI=1S/C26H26ClNO4/c1-15-6-9-20(13-16(15)2)28-24(18-7-10-22(30-4)23(14-18)31-5)25(26(28)29)32-21-11-8-19(27)12-17(21)3/h6-14,24-25H,1-5H3/t24-,25+/m0/s1
InChIKeyVQIPYJFQSMXXMS-LOSJGSFVSA-N
XLogP5.82
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-chloro-2-methylphenoxy)-4-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)azetidin-2-one?
The IUPAC name of (3R,4S)-3-(4-chloro-2-methylphenoxy)-4-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)azetidin-2-one (CID 1046306) is (3R,4S)-3-(4-chloro-2-methylphenoxy)-4-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-3-(4-chloro-2-methylphenoxy)-4-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-3-(4-chloro-2-methylphenoxy)-4-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)azetidin-2-one is COc1ccc([C@H]2[C@@H](Oc3ccc(Cl)cc3C)C(=O)N2c2ccc(C)c(C)c2)cc1OC.
What is the InChIKey of (3R,4S)-3-(4-chloro-2-methylphenoxy)-4-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)azetidin-2-one?
The InChIKey is VQIPYJFQSMXXMS-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H26ClNO4/c1-15-6-9-20(13-16(15)2)28-24(18-7-10-22(30-4)23(14-18)31-5)25(26(28)29)32-21-11-8-19(27)12-17(21)3/h6-14,24-25H,1-5H3/t24-,25+/m0/s1.
What are the key properties of (3R,4S)-3-(4-chloro-2-methylphenoxy)-4-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)azetidin-2-one?
(3R,4S)-3-(4-chloro-2-methylphenoxy)-4-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)azetidin-2-one has a molecular weight of 451.95 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-chloro-2-methylphenoxy)-4-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)azetidin-2-one is sourced from PubChem (CID 1046306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).