(4E)-4-benzylidene-2-(4-chlorobenzoyl)-N-cyclohexyl-1-methyl-5-oxopyrrolidine-2-carboxamide

C26H27ClN2O3 — CID 102492376

IUPAC(4E)-4-benzylidene-2-(4-chlorobenzoyl)-N-cyclohexyl-1-methyl-5-oxopyrrolidine-2-carboxamide
SMILESCN1C(=O)/C(=C/c2ccccc2)CC1(C(=O)NC1CCCCC1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H27ClN2O3/c1-29-24(31)20(16-18-8-4-2-5-9-18)17-26(29,23(30)19-12-14-21(27)15-13-19)25(32)28-22-10-6-3-7-11-22/h2,4-5,8-9,12-16,22H,3,6-7,10-11,17H2,1H3,(H,28,32)/b20-16+
InChIKeyNEUJUAWXIKKDKF-CAPFRKAQSA-N
MW450.97 g/mol
LogP4.66
Rot. Bonds5

About (4E)-4-benzylidene-2-(4-chlorobenzoyl)-N-cyclohexyl-1-methyl-5-oxopyrrolidine-2-carboxamide

(4E)-4-benzylidene-2-(4-chlorobenzoyl)-N-cyclohexyl-1-methyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 102492376) has the molecular formula C26H27ClN2O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is (4E)-4-benzylidene-2-(4-chlorobenzoyl)-N-cyclohexyl-1-methyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-benzylidene-2-(4-chlorobenzoyl)-N-cyclohexyl-1-methyl-5-oxopyrrolidine-2-carboxamide
PubChem CID102492376
Molecular FormulaC26H27ClN2O3
Molecular Weight450.97 g/mol
Exact Mass450.17
IUPAC Name(4E)-4-benzylidene-2-(4-chlorobenzoyl)-N-cyclohexyl-1-methyl-5-oxopyrrolidine-2-carboxamide
SMILESCN1C(=O)/C(=C/c2ccccc2)CC1(C(=O)NC1CCCCC1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H27ClN2O3/c1-29-24(31)20(16-18-8-4-2-5-9-18)17-26(29,23(30)19-12-14-21(27)15-13-19)25(32)28-22-10-6-3-7-11-22/h2,4-5,8-9,12-16,22H,3,6-7,10-11,17H2,1H3,(H,28,32)/b20-16+
InChIKeyNEUJUAWXIKKDKF-CAPFRKAQSA-N
XLogP4.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1S,1aR,7bR)-1-(4-chlorobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98358806
2-(4-chlorobenzoyl)-N-cycloheptylbenzamide
CID 11841438
(3S)-2-benzyl-N-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92701404
(3R)-2-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739445
(2S)-N-cyclohexyl-4-oxo-2-[(E)-2-phenylethenyl]-1-(4-propan-2-ylphenyl)azetidine-2-carboxamide
CID 1468011
(4aS,11aS)-5-[(4-chlorophenyl)methyl]-N-cyclohexyl-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b][1,4]benzothiazepine-4a-carboxamide
CID 11812870
1-(4-chlorophenyl)-N-cyclohexyl-5-nitro-3-oxo-2-phenylisoindole-1-carboxamide
CID 154709289
N-cyclooctyl-3-methyl-1-oxo-2-propyl-4H-isoquinoline-3-carboxamide
CID 20885771
N-cyclooctyl-3-methyl-1-oxo-2-(2-phenylethyl)-4H-isoquinoline-3-carboxamide
CID 20885762
(3R)-2-[(4-chlorophenyl)methyl]-N-cyclooctyl-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 92704978
(2S)-1-benzyl-N-cyclopentyl-4-oxo-2-[(E)-2-phenylethenyl]azetidine-2-carboxamide
CID 7709089
2-(4-chlorobenzoyl)-N-cyclopentylbenzamide
CID 11841269

Frequently Asked Questions

What is the IUPAC name of (4E)-4-benzylidene-2-(4-chlorobenzoyl)-N-cyclohexyl-1-methyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (4E)-4-benzylidene-2-(4-chlorobenzoyl)-N-cyclohexyl-1-methyl-5-oxopyrrolidine-2-carboxamide (CID 102492376) is (4E)-4-benzylidene-2-(4-chlorobenzoyl)-N-cyclohexyl-1-methyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (4E)-4-benzylidene-2-(4-chlorobenzoyl)-N-cyclohexyl-1-methyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (4E)-4-benzylidene-2-(4-chlorobenzoyl)-N-cyclohexyl-1-methyl-5-oxopyrrolidine-2-carboxamide is CN1C(=O)/C(=C/c2ccccc2)CC1(C(=O)NC1CCCCC1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (4E)-4-benzylidene-2-(4-chlorobenzoyl)-N-cyclohexyl-1-methyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is NEUJUAWXIKKDKF-CAPFRKAQSA-N. The full InChI is InChI=1S/C26H27ClN2O3/c1-29-24(31)20(16-18-8-4-2-5-9-18)17-26(29,23(30)19-12-14-21(27)15-13-19)25(32)28-22-10-6-3-7-11-22/h2,4-5,8-9,12-16,22H,3,6-7,10-11,17H2,1H3,(H,28,32)/b20-16+.
What are the key properties of (4E)-4-benzylidene-2-(4-chlorobenzoyl)-N-cyclohexyl-1-methyl-5-oxopyrrolidine-2-carboxamide?
(4E)-4-benzylidene-2-(4-chlorobenzoyl)-N-cyclohexyl-1-methyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 450.97 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-benzylidene-2-(4-chlorobenzoyl)-N-cyclohexyl-1-methyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 102492376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).