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

C31H27NO2 — CID 162417821

IUPAC(3S,4R)-3-(4-methoxyphenyl)-1,4-diphenyl-3-(2-phenylprop-2-enyl)azetidin-2-one
SMILESC=C(C[C@@]1(c2ccc(OC)cc2)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C31H27NO2/c1-23(24-12-6-3-7-13-24)22-31(26-18-20-28(34-2)21-19-26)29(25-14-8-4-9-15-25)32(30(31)33)27-16-10-5-11-17-27/h3-21,29H,1,22H2,2H3/t29-,31+/m1/s1
InChIKeyAHXDXILEMZKMQV-VEEOACQBSA-N
MW445.56 g/mol
LogP6.82
Rot. Bonds7

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

(3S,4R)-3-(4-methoxyphenyl)-1,4-diphenyl-3-(2-phenylprop-2-enyl)azetidin-2-one (PubChem CID 162417821) has the molecular formula C31H27NO2 and a molecular weight of 445.56 g/mol. Its IUPAC name is (3S,4R)-3-(4-methoxyphenyl)-1,4-diphenyl-3-(2-phenylprop-2-enyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-(4-methoxyphenyl)-1,4-diphenyl-3-(2-phenylprop-2-enyl)azetidin-2-one
PubChem CID162417821
Molecular FormulaC31H27NO2
Molecular Weight445.56 g/mol
Exact Mass445.20
IUPAC Name(3S,4R)-3-(4-methoxyphenyl)-1,4-diphenyl-3-(2-phenylprop-2-enyl)azetidin-2-one
SMILESC=C(C[C@@]1(c2ccc(OC)cc2)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C31H27NO2/c1-23(24-12-6-3-7-13-24)22-31(26-18-20-28(34-2)21-19-26)29(25-14-8-4-9-15-25)32(30(31)33)27-16-10-5-11-17-27/h3-21,29H,1,22H2,2H3/t29-,31+/m1/s1
InChIKeyAHXDXILEMZKMQV-VEEOACQBSA-N
XLogP6.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-3,3-difluoro-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 1217499
(3S,4R)-1,3-bis(4-methoxyphenyl)-3-methylsulfanyl-4-phenylazetidin-2-one
CID 102160186
(3R,4S)-3-hydroxy-1-(4-methoxyphenyl)-4-phenyl-3-propa-1,2-dienylazetidin-2-one
CID 100929834
(3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-1-phenyl-3-(3-phenylpropyl)azetidin-2-one
CID 102159226
(3R,4S)-1-(4-methoxyphenyl)-4-phenyl-3-prop-1-en-2-ylazetidin-2-one
CID 100945342
(2R,3R)-3-ethyl-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidine-2-carbaldehyde
CID 102380685
4-[(2R,3R)-2-(4-methoxyphenyl)-3-methyl-4-oxo-1-phenylazetidin-3-yl]benzenediazonium
CID 11092078
(3R,4R)-4-(3-methoxyphenyl)-3-methyl-1,3-diphenylazetidin-2-one
CID 11810064
(3S,4R)-3-benzylsulfanyl-3-methoxy-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 101404324
methyl 3-hydroxy-2-oxo-1,4-diphenylazetidine-3-carboxylate
CID 102070722
(3S,4R)-3-hydroxy-1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
CID 11661663
(3S,4S)-4-benzoyl-1-(4-methoxyphenyl)-3-prop-1-en-2-ylazetidin-2-one
CID 102241614

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(4-methoxyphenyl)-1,4-diphenyl-3-(2-phenylprop-2-enyl)azetidin-2-one?
The IUPAC name of (3S,4R)-3-(4-methoxyphenyl)-1,4-diphenyl-3-(2-phenylprop-2-enyl)azetidin-2-one (CID 162417821) is (3S,4R)-3-(4-methoxyphenyl)-1,4-diphenyl-3-(2-phenylprop-2-enyl)azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-(4-methoxyphenyl)-1,4-diphenyl-3-(2-phenylprop-2-enyl)azetidin-2-one?
The canonical SMILES for (3S,4R)-3-(4-methoxyphenyl)-1,4-diphenyl-3-(2-phenylprop-2-enyl)azetidin-2-one is C=C(C[C@@]1(c2ccc(OC)cc2)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,4R)-3-(4-methoxyphenyl)-1,4-diphenyl-3-(2-phenylprop-2-enyl)azetidin-2-one?
The InChIKey is AHXDXILEMZKMQV-VEEOACQBSA-N. The full InChI is InChI=1S/C31H27NO2/c1-23(24-12-6-3-7-13-24)22-31(26-18-20-28(34-2)21-19-26)29(25-14-8-4-9-15-25)32(30(31)33)27-16-10-5-11-17-27/h3-21,29H,1,22H2,2H3/t29-,31+/m1/s1.
What are the key properties of (3S,4R)-3-(4-methoxyphenyl)-1,4-diphenyl-3-(2-phenylprop-2-enyl)azetidin-2-one?
(3S,4R)-3-(4-methoxyphenyl)-1,4-diphenyl-3-(2-phenylprop-2-enyl)azetidin-2-one has a molecular weight of 445.56 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(4-methoxyphenyl)-1,4-diphenyl-3-(2-phenylprop-2-enyl)azetidin-2-one is sourced from PubChem (CID 162417821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).