(3S,4R)-3-butyl-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one

C22H25NO2 — CID 101007675

IUPAC(3S,4R)-3-butyl-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
SMILESCCCC[C@@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C22H25NO2/c1-3-4-10-20-21(16-11-17-8-6-5-7-9-17)23(22(20)24)18-12-14-19(25-2)15-13-18/h5-9,11-16,20-21H,3-4,10H2,1-2H3/b16-11+/t20-,21+/m0/s1
InChIKeyIQCDAWYVRNCDCN-DJRZKHRSSA-N
MW335.45 g/mol
LogP4.93
Rot. Bonds7

About (3S,4R)-3-butyl-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one

(3S,4R)-3-butyl-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one (PubChem CID 101007675) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (3S,4R)-3-butyl-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-butyl-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
PubChem CID101007675
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name(3S,4R)-3-butyl-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
SMILESCCCC[C@@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C22H25NO2/c1-3-4-10-20-21(16-11-17-8-6-5-7-9-17)23(22(20)24)18-12-14-19(25-2)15-13-18/h5-9,11-16,20-21H,3-4,10H2,1-2H3/b16-11+/t20-,21+/m0/s1
InChIKeyIQCDAWYVRNCDCN-DJRZKHRSSA-N
XLogP4.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-[(3S,4R)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]butanoate
CID 102264161
3-methoxy-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 14738029
(3R,4S)-3-azido-1-(4-methoxyphenyl)-4-(2-phenylethenyl)azetidin-2-one
CID 18598712
tert-butyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-pentylazetidine-2-carboxylate
CID 11791958
(3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 15536182
(3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one
CID 100932719
(3R,4R)-1,4-bis(4-methoxyphenyl)-3-(4-phenylbutyl)azetidin-2-one
CID 102000373
3-amino-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-(2-phenylethenyl)azetidin-2-one
CID 70501844
(3R,4S)-1-(4-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(3-phenylpropyl)azetidin-2-one
CID 10646916
(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carbaldehyde
CID 10403184
ethyl (3S,4S)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-phenylsulfanylazetidine-3-carboxylate
CID 11590704
(3R,4S)-3-benzyl-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 54114179

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-butyl-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one?
The IUPAC name of (3S,4R)-3-butyl-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one (CID 101007675) is (3S,4R)-3-butyl-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-butyl-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one?
The canonical SMILES for (3S,4R)-3-butyl-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one is CCCC[C@@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1/C=C/c1ccccc1.
What is the InChIKey of (3S,4R)-3-butyl-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one?
The InChIKey is IQCDAWYVRNCDCN-DJRZKHRSSA-N. The full InChI is InChI=1S/C22H25NO2/c1-3-4-10-20-21(16-11-17-8-6-5-7-9-17)23(22(20)24)18-12-14-19(25-2)15-13-18/h5-9,11-16,20-21H,3-4,10H2,1-2H3/b16-11+/t20-,21+/m0/s1.
What are the key properties of (3S,4R)-3-butyl-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one?
(3S,4R)-3-butyl-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one has a molecular weight of 335.45 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-butyl-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one is sourced from PubChem (CID 101007675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).