3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(oxolan-2-ylmethyl)pyrrolidin-2-one

C24H25ClN2O2 — CID 58425082

IUPAC3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(oxolan-2-ylmethyl)pyrrolidin-2-one
SMILES[H]/N=C1\CC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CC1CCCO1
InChIInChI=1S/C24H25ClN2O2/c25-20-7-2-5-17(13-20)16-4-1-6-19(12-16)24(18-9-10-18)14-22(26)27(23(24)28)15-21-8-3-11-29-21/h1-2,4-7,12-13,18,21,26H,3,8-11,14-15H2/b26-22+
InChIKeyUFBDVXXTQCPYSA-XTCLZLMSSA-N
MW408.93 g/mol
LogP5.04
Rot. Bonds5

About 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(oxolan-2-ylmethyl)pyrrolidin-2-one

3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(oxolan-2-ylmethyl)pyrrolidin-2-one (PubChem CID 58425082) has the molecular formula C24H25ClN2O2 and a molecular weight of 408.93 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(oxolan-2-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(oxolan-2-ylmethyl)pyrrolidin-2-one
PubChem CID58425082
Molecular FormulaC24H25ClN2O2
Molecular Weight408.93 g/mol
Exact Mass408.16
IUPAC Name3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(oxolan-2-ylmethyl)pyrrolidin-2-one
SMILES[H]/N=C1\CC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CC1CCCO1
InChIInChI=1S/C24H25ClN2O2/c25-20-7-2-5-17(13-20)16-4-1-6-19(12-16)24(18-9-10-18)14-22(26)27(23(24)28)15-21-8-3-11-29-21/h1-2,4-7,12-13,18,21,26H,3,8-11,14-15H2/b26-22+
InChIKeyUFBDVXXTQCPYSA-XTCLZLMSSA-N
XLogP5.04
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(oxolan-2-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(oxolan-2-ylmethyl)pyrrolidin-2-one (CID 58425082) is 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(oxolan-2-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(oxolan-2-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(oxolan-2-ylmethyl)pyrrolidin-2-one is [H]/N=C1\CC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CC1CCCO1.
What is the InChIKey of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(oxolan-2-ylmethyl)pyrrolidin-2-one?
The InChIKey is UFBDVXXTQCPYSA-XTCLZLMSSA-N. The full InChI is InChI=1S/C24H25ClN2O2/c25-20-7-2-5-17(13-20)16-4-1-6-19(12-16)24(18-9-10-18)14-22(26)27(23(24)28)15-21-8-3-11-29-21/h1-2,4-7,12-13,18,21,26H,3,8-11,14-15H2/b26-22+.
What are the key properties of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(oxolan-2-ylmethyl)pyrrolidin-2-one?
3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(oxolan-2-ylmethyl)pyrrolidin-2-one has a molecular weight of 408.93 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(oxolan-2-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 58425082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).