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

C24H27ClN2O2 — CID 58425117

IUPAC3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(3-ethoxypropyl)-5-iminopyrrolidin-2-one
SMILES[H]/N=C1\CC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CCCOCC
InChIInChI=1S/C24H27ClN2O2/c1-2-29-13-5-12-27-22(26)16-24(23(27)28,19-10-11-19)20-8-3-6-17(14-20)18-7-4-9-21(25)15-18/h3-4,6-9,14-15,19,26H,2,5,10-13,16H2,1H3/b26-22+
InChIKeyQVFQDZAGIJYYRX-XTCLZLMSSA-N
MW410.95 g/mol
LogP5.29
Rot. Bonds8

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

3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(3-ethoxypropyl)-5-iminopyrrolidin-2-one (PubChem CID 58425117) has the molecular formula C24H27ClN2O2 and a molecular weight of 410.95 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(3-ethoxypropyl)-5-iminopyrrolidin-2-one.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(3-ethoxypropyl)-5-iminopyrrolidin-2-one
PubChem CID58425117
Molecular FormulaC24H27ClN2O2
Molecular Weight410.95 g/mol
Exact Mass410.18
IUPAC Name3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(3-ethoxypropyl)-5-iminopyrrolidin-2-one
SMILES[H]/N=C1\CC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CCCOCC
InChIInChI=1S/C24H27ClN2O2/c1-2-29-13-5-12-27-22(26)16-24(23(27)28,19-10-11-19)20-8-3-6-17(14-20)18-7-4-9-21(25)15-18/h3-4,6-9,14-15,19,26H,2,5,10-13,16H2,1H3/b26-22+
InChIKeyQVFQDZAGIJYYRX-XTCLZLMSSA-N
XLogP5.29
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.95
LogP ≤ 55.29
H-Bond Donors ≤ 51
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-(3-ethoxypropyl)-5-iminopyrrolidin-2-one?
The IUPAC name of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(3-ethoxypropyl)-5-iminopyrrolidin-2-one (CID 58425117) is 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(3-ethoxypropyl)-5-iminopyrrolidin-2-one.
What is the SMILES notation for 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(3-ethoxypropyl)-5-iminopyrrolidin-2-one?
The canonical SMILES for 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(3-ethoxypropyl)-5-iminopyrrolidin-2-one is [H]/N=C1\CC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CCCOCC.
What is the InChIKey of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(3-ethoxypropyl)-5-iminopyrrolidin-2-one?
The InChIKey is QVFQDZAGIJYYRX-XTCLZLMSSA-N. The full InChI is InChI=1S/C24H27ClN2O2/c1-2-29-13-5-12-27-22(26)16-24(23(27)28,19-10-11-19)20-8-3-6-17(14-20)18-7-4-9-21(25)15-18/h3-4,6-9,14-15,19,26H,2,5,10-13,16H2,1H3/b26-22+.
What are the key properties of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(3-ethoxypropyl)-5-iminopyrrolidin-2-one?
3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(3-ethoxypropyl)-5-iminopyrrolidin-2-one has a molecular weight of 410.95 g/mol, XLogP of 5.29, 8 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-1-(3-ethoxypropyl)-5-iminopyrrolidin-2-one is sourced from PubChem (CID 58425117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).