(3S,4S)-1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one

C26H27NO3 — CID 10318874

IUPAC(3S,4S)-1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
SMILESCOc1ccc([C@@H]2[C@H](CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H27NO3/c1-29-22-15-11-20(12-16-22)25-24(10-6-9-19-7-4-3-5-8-19)26(28)27(25)21-13-17-23(30-2)18-14-21/h3-5,7-8,11-18,24-25H,6,9-10H2,1-2H3/t24-,25+/m0/s1
InChIKeyIMNTVVOUWFPRSB-LOSJGSFVSA-N
MW401.51 g/mol
LogP5.43
Rot. Bonds8

About (3S,4S)-1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one

(3S,4S)-1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one (PubChem CID 10318874) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is (3S,4S)-1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
PubChem CID10318874
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name(3S,4S)-1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
SMILESCOc1ccc([C@@H]2[C@H](CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H27NO3/c1-29-22-15-11-20(12-16-22)25-24(10-6-9-19-7-4-3-5-8-19)26(28)27(25)21-13-17-23(30-2)18-14-21/h3-5,7-8,11-18,24-25H,6,9-10H2,1-2H3/t24-,25+/m0/s1
InChIKeyIMNTVVOUWFPRSB-LOSJGSFVSA-N
XLogP5.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one?
The IUPAC name of (3S,4S)-1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one (CID 10318874) is (3S,4S)-1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one.
What is the SMILES notation for (3S,4S)-1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one?
The canonical SMILES for (3S,4S)-1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one is COc1ccc([C@@H]2[C@H](CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1.
What is the InChIKey of (3S,4S)-1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one?
The InChIKey is IMNTVVOUWFPRSB-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H27NO3/c1-29-22-15-11-20(12-16-22)25-24(10-6-9-19-7-4-3-5-8-19)26(28)27(25)21-13-17-23(30-2)18-14-21/h3-5,7-8,11-18,24-25H,6,9-10H2,1-2H3/t24-,25+/m0/s1.
What are the key properties of (3S,4S)-1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one?
(3S,4S)-1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one has a molecular weight of 401.51 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one is sourced from PubChem (CID 10318874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).