3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-iminopyrrolidin-2-one

C25H29ClN2O2 — CID 58425174

IUPAC3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-iminopyrrolidin-2-one
SMILES[H]/N=C1\CC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1[C@@H](CO)CC(C)C
InChIInChI=1S/C25H29ClN2O2/c1-16(2)11-22(15-29)28-23(27)14-25(24(28)30,19-9-10-19)20-7-3-5-17(12-20)18-6-4-8-21(26)13-18/h3-8,12-13,16,19,22,27,29H,9-11,14-15H2,1-2H3/b27-23+/t22-,25?/m1/s1
InChIKeyUTFIPRWIZOBROF-OBZFQLMYSA-N
MW424.97 g/mol
LogP5.27
Rot. Bonds7

About 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-iminopyrrolidin-2-one

3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-iminopyrrolidin-2-one (PubChem CID 58425174) has the molecular formula C25H29ClN2O2 and a molecular weight of 424.97 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-iminopyrrolidin-2-one.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-iminopyrrolidin-2-one
PubChem CID58425174
Molecular FormulaC25H29ClN2O2
Molecular Weight424.97 g/mol
Exact Mass424.19
IUPAC Name3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-iminopyrrolidin-2-one
SMILES[H]/N=C1\CC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1[C@@H](CO)CC(C)C
InChIInChI=1S/C25H29ClN2O2/c1-16(2)11-22(15-29)28-23(27)14-25(24(28)30,19-9-10-19)20-7-3-5-17(12-20)18-6-4-8-21(26)13-18/h3-8,12-13,16,19,22,27,29H,9-11,14-15H2,1-2H3/b27-23+/t22-,25?/m1/s1
InChIKeyUTFIPRWIZOBROF-OBZFQLMYSA-N
XLogP5.27
TPSA64.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.97
LogP ≤ 55.27
H-Bond Donors ≤ 52
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-1-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-iminopyrrolidin-2-one?
The IUPAC name of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-iminopyrrolidin-2-one (CID 58425174) is 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-iminopyrrolidin-2-one.
What is the SMILES notation for 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-iminopyrrolidin-2-one?
The canonical SMILES for 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-iminopyrrolidin-2-one is [H]/N=C1\CC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1[C@@H](CO)CC(C)C.
What is the InChIKey of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-iminopyrrolidin-2-one?
The InChIKey is UTFIPRWIZOBROF-OBZFQLMYSA-N. The full InChI is InChI=1S/C25H29ClN2O2/c1-16(2)11-22(15-29)28-23(27)14-25(24(28)30,19-9-10-19)20-7-3-5-17(12-20)18-6-4-8-21(26)13-18/h3-8,12-13,16,19,22,27,29H,9-11,14-15H2,1-2H3/b27-23+/t22-,25?/m1/s1.
What are the key properties of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-iminopyrrolidin-2-one?
3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-iminopyrrolidin-2-one has a molecular weight of 424.97 g/mol, XLogP of 5.27, 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-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-iminopyrrolidin-2-one is sourced from PubChem (CID 58425174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).