3-[(2-chloro-4-methoxyphenyl)methyl]-1-[(3E)-3-ethylidene-4-oxocyclohexyl]pyrrolidin-2-one

C20H24ClNO3 — CID 143567904

IUPAC3-[(2-chloro-4-methoxyphenyl)methyl]-1-[(3E)-3-ethylidene-4-oxocyclohexyl]pyrrolidin-2-one
SMILESC/C=C1\CC(N2CCC(Cc3ccc(OC)cc3Cl)C2=O)CCC1=O
InChIInChI=1S/C20H24ClNO3/c1-3-13-11-16(5-7-19(13)23)22-9-8-15(20(22)24)10-14-4-6-17(25-2)12-18(14)21/h3-4,6,12,15-16H,5,7-11H2,1-2H3/b13-3+
InChIKeyHTNBLYUANQLPIW-QLKAYGNNSA-N
MW361.87 g/mol
LogP3.81
Rot. Bonds4

About 3-[(2-chloro-4-methoxyphenyl)methyl]-1-[(3E)-3-ethylidene-4-oxocyclohexyl]pyrrolidin-2-one

3-[(2-chloro-4-methoxyphenyl)methyl]-1-[(3E)-3-ethylidene-4-oxocyclohexyl]pyrrolidin-2-one (PubChem CID 143567904) has the molecular formula C20H24ClNO3 and a molecular weight of 361.87 g/mol. Its IUPAC name is 3-[(2-chloro-4-methoxyphenyl)methyl]-1-[(3E)-3-ethylidene-4-oxocyclohexyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(2-chloro-4-methoxyphenyl)methyl]-1-[(3E)-3-ethylidene-4-oxocyclohexyl]pyrrolidin-2-one
PubChem CID143567904
Molecular FormulaC20H24ClNO3
Molecular Weight361.87 g/mol
Exact Mass361.14
IUPAC Name3-[(2-chloro-4-methoxyphenyl)methyl]-1-[(3E)-3-ethylidene-4-oxocyclohexyl]pyrrolidin-2-one
SMILESC/C=C1\CC(N2CCC(Cc3ccc(OC)cc3Cl)C2=O)CCC1=O
InChIInChI=1S/C20H24ClNO3/c1-3-13-11-16(5-7-19(13)23)22-9-8-15(20(22)24)10-14-4-6-17(25-2)12-18(14)21/h3-4,6,12,15-16H,5,7-11H2,1-2H3/b13-3+
InChIKeyHTNBLYUANQLPIW-QLKAYGNNSA-N
XLogP3.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-methoxyphenyl)methyl]-1-[(3E)-3-ethylidene-4-oxocyclohexyl]pyrrolidin-2-one?
The IUPAC name of 3-[(2-chloro-4-methoxyphenyl)methyl]-1-[(3E)-3-ethylidene-4-oxocyclohexyl]pyrrolidin-2-one (CID 143567904) is 3-[(2-chloro-4-methoxyphenyl)methyl]-1-[(3E)-3-ethylidene-4-oxocyclohexyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[(2-chloro-4-methoxyphenyl)methyl]-1-[(3E)-3-ethylidene-4-oxocyclohexyl]pyrrolidin-2-one?
The canonical SMILES for 3-[(2-chloro-4-methoxyphenyl)methyl]-1-[(3E)-3-ethylidene-4-oxocyclohexyl]pyrrolidin-2-one is C/C=C1\CC(N2CCC(Cc3ccc(OC)cc3Cl)C2=O)CCC1=O.
What is the InChIKey of 3-[(2-chloro-4-methoxyphenyl)methyl]-1-[(3E)-3-ethylidene-4-oxocyclohexyl]pyrrolidin-2-one?
The InChIKey is HTNBLYUANQLPIW-QLKAYGNNSA-N. The full InChI is InChI=1S/C20H24ClNO3/c1-3-13-11-16(5-7-19(13)23)22-9-8-15(20(22)24)10-14-4-6-17(25-2)12-18(14)21/h3-4,6,12,15-16H,5,7-11H2,1-2H3/b13-3+.
What are the key properties of 3-[(2-chloro-4-methoxyphenyl)methyl]-1-[(3E)-3-ethylidene-4-oxocyclohexyl]pyrrolidin-2-one?
3-[(2-chloro-4-methoxyphenyl)methyl]-1-[(3E)-3-ethylidene-4-oxocyclohexyl]pyrrolidin-2-one has a molecular weight of 361.87 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-methoxyphenyl)methyl]-1-[(3E)-3-ethylidene-4-oxocyclohexyl]pyrrolidin-2-one is sourced from PubChem (CID 143567904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).