(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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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).