[4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

C26H23ClN2O4 — CID 55583631

IUPAC[4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(C(=O)N(C)c2ccc(OC(=O)C3CC(=O)N(c4cccc(Cl)c4)C3)cc2)cc1
InChIInChI=1S/C26H23ClN2O4/c1-17-6-8-18(9-7-17)25(31)28(2)21-10-12-23(13-11-21)33-26(32)19-14-24(30)29(16-19)22-5-3-4-20(27)15-22/h3-13,15,19H,14,16H2,1-2H3
InChIKeyDJQGFFZMFFEVRF-UHFFFAOYSA-N
MW462.93 g/mol
LogP4.88
Rot. Bonds5

About [4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

[4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 55583631) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is [4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID55583631
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Name[4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(C(=O)N(C)c2ccc(OC(=O)C3CC(=O)N(c4cccc(Cl)c4)C3)cc2)cc1
InChIInChI=1S/C26H23ClN2O4/c1-17-6-8-18(9-7-17)25(31)28(2)21-10-12-23(13-11-21)33-26(32)19-14-24(30)29(16-19)22-5-3-4-20(27)15-22/h3-13,15,19H,14,16H2,1-2H3
InChIKeyDJQGFFZMFFEVRF-UHFFFAOYSA-N
XLogP4.88
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethylphenyl) (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057061
(4-methoxycarbonylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2960914
(2-chlorophenyl) (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057050
(3-chlorophenyl)methyl (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 952069
(4-formylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056824
(4-methylphenyl) 1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylate
CID 43059386
(4-phenylphenyl) (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056799
(4-bromophenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056880
(4-tert-butylphenyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 5138489
(4-methoxycarbonylphenyl) (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056794
(4-formylphenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056884
(3,4-dimethylphenyl) (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056903

Frequently Asked Questions

What is the IUPAC name of [4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 55583631) is [4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(C(=O)N(C)c2ccc(OC(=O)C3CC(=O)N(c4cccc(Cl)c4)C3)cc2)cc1.
What is the InChIKey of [4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is DJQGFFZMFFEVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-17-6-8-18(9-7-17)25(31)28(2)21-10-12-23(13-11-21)33-26(32)19-14-24(30)29(16-19)22-5-3-4-20(27)15-22/h3-13,15,19H,14,16H2,1-2H3.
What are the key properties of [4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 462.93 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 55583631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).