(3S,4R)-1-(4-methoxyphenyl)-3,4-diphenyl-3-(2-phenylacetyl)azetidin-2-one

C30H25NO3 — CID 10411341

IUPAC(3S,4R)-1-(4-methoxyphenyl)-3,4-diphenyl-3-(2-phenylacetyl)azetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@@](C(=O)Cc3ccccc3)(c3ccccc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C30H25NO3/c1-34-26-19-17-25(18-20-26)31-28(23-13-7-3-8-14-23)30(29(31)33,24-15-9-4-10-16-24)27(32)21-22-11-5-2-6-12-22/h2-20,28H,21H2,1H3/t28-,30-/m1/s1
InChIKeyWYTBNSYILBXOOE-PQHLKRTFSA-N
MW447.53 g/mol
LogP5.53
Rot. Bonds7

About (3S,4R)-1-(4-methoxyphenyl)-3,4-diphenyl-3-(2-phenylacetyl)azetidin-2-one

(3S,4R)-1-(4-methoxyphenyl)-3,4-diphenyl-3-(2-phenylacetyl)azetidin-2-one (PubChem CID 10411341) has the molecular formula C30H25NO3 and a molecular weight of 447.53 g/mol. Its IUPAC name is (3S,4R)-1-(4-methoxyphenyl)-3,4-diphenyl-3-(2-phenylacetyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-(4-methoxyphenyl)-3,4-diphenyl-3-(2-phenylacetyl)azetidin-2-one
PubChem CID10411341
Molecular FormulaC30H25NO3
Molecular Weight447.53 g/mol
Exact Mass447.18
IUPAC Name(3S,4R)-1-(4-methoxyphenyl)-3,4-diphenyl-3-(2-phenylacetyl)azetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@@](C(=O)Cc3ccccc3)(c3ccccc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C30H25NO3/c1-34-26-19-17-25(18-20-26)31-28(23-13-7-3-8-14-23)30(29(31)33,24-15-9-4-10-16-24)27(32)21-22-11-5-2-6-12-22/h2-20,28H,21H2,1H3/t28-,30-/m1/s1
InChIKeyWYTBNSYILBXOOE-PQHLKRTFSA-N
XLogP5.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(4-methoxyphenyl)-3,4-diphenyl-3-(2-phenylacetyl)azetidin-2-one?
The IUPAC name of (3S,4R)-1-(4-methoxyphenyl)-3,4-diphenyl-3-(2-phenylacetyl)azetidin-2-one (CID 10411341) is (3S,4R)-1-(4-methoxyphenyl)-3,4-diphenyl-3-(2-phenylacetyl)azetidin-2-one.
What is the SMILES notation for (3S,4R)-1-(4-methoxyphenyl)-3,4-diphenyl-3-(2-phenylacetyl)azetidin-2-one?
The canonical SMILES for (3S,4R)-1-(4-methoxyphenyl)-3,4-diphenyl-3-(2-phenylacetyl)azetidin-2-one is COc1ccc(N2C(=O)[C@@](C(=O)Cc3ccccc3)(c3ccccc3)[C@H]2c2ccccc2)cc1.
What is the InChIKey of (3S,4R)-1-(4-methoxyphenyl)-3,4-diphenyl-3-(2-phenylacetyl)azetidin-2-one?
The InChIKey is WYTBNSYILBXOOE-PQHLKRTFSA-N. The full InChI is InChI=1S/C30H25NO3/c1-34-26-19-17-25(18-20-26)31-28(23-13-7-3-8-14-23)30(29(31)33,24-15-9-4-10-16-24)27(32)21-22-11-5-2-6-12-22/h2-20,28H,21H2,1H3/t28-,30-/m1/s1.
What are the key properties of (3S,4R)-1-(4-methoxyphenyl)-3,4-diphenyl-3-(2-phenylacetyl)azetidin-2-one?
(3S,4R)-1-(4-methoxyphenyl)-3,4-diphenyl-3-(2-phenylacetyl)azetidin-2-one has a molecular weight of 447.53 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(4-methoxyphenyl)-3,4-diphenyl-3-(2-phenylacetyl)azetidin-2-one is sourced from PubChem (CID 10411341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).