3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(4-hydroxybutyl)-5-iminopyrrolidin-2-one

C23H25ClN2O2 — CID 58425058

IUPAC3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(4-hydroxybutyl)-5-iminopyrrolidin-2-one
SMILES[H]/N=C1\CC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CCCCO
InChIInChI=1S/C23H25ClN2O2/c24-20-8-4-6-17(14-20)16-5-3-7-19(13-16)23(18-9-10-18)15-21(25)26(22(23)28)11-1-2-12-27/h3-8,13-14,18,25,27H,1-2,9-12,15H2/b25-21+
InChIKeyBBKXEHSYLRISST-NJNXFGOHSA-N
MW396.92 g/mol
LogP4.64
Rot. Bonds7

About 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(4-hydroxybutyl)-5-iminopyrrolidin-2-one

3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(4-hydroxybutyl)-5-iminopyrrolidin-2-one (PubChem CID 58425058) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(4-hydroxybutyl)-5-iminopyrrolidin-2-one.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(4-hydroxybutyl)-5-iminopyrrolidin-2-one
PubChem CID58425058
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Name3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(4-hydroxybutyl)-5-iminopyrrolidin-2-one
SMILES[H]/N=C1\CC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CCCCO
InChIInChI=1S/C23H25ClN2O2/c24-20-8-4-6-17(14-20)16-5-3-7-19(13-16)23(18-9-10-18)15-21(25)26(22(23)28)11-1-2-12-27/h3-8,13-14,18,25,27H,1-2,9-12,15H2/b25-21+
InChIKeyBBKXEHSYLRISST-NJNXFGOHSA-N
XLogP4.64
TPSA64.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-1-(4-hydroxybutyl)-5-iminopyrrolidin-2-one?
The IUPAC name of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(4-hydroxybutyl)-5-iminopyrrolidin-2-one (CID 58425058) is 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(4-hydroxybutyl)-5-iminopyrrolidin-2-one.
What is the SMILES notation for 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(4-hydroxybutyl)-5-iminopyrrolidin-2-one?
The canonical SMILES for 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(4-hydroxybutyl)-5-iminopyrrolidin-2-one is [H]/N=C1\CC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CCCCO.
What is the InChIKey of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(4-hydroxybutyl)-5-iminopyrrolidin-2-one?
The InChIKey is BBKXEHSYLRISST-NJNXFGOHSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c24-20-8-4-6-17(14-20)16-5-3-7-19(13-16)23(18-9-10-18)15-21(25)26(22(23)28)11-1-2-12-27/h3-8,13-14,18,25,27H,1-2,9-12,15H2/b25-21+.
What are the key properties of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(4-hydroxybutyl)-5-iminopyrrolidin-2-one?
3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(4-hydroxybutyl)-5-iminopyrrolidin-2-one has a molecular weight of 396.92 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(4-hydroxybutyl)-5-iminopyrrolidin-2-one is sourced from PubChem (CID 58425058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).