(2,4-dimethylphenyl) 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoate

C26H21ClN2O4 — CID 1178260

IUPAC(2,4-dimethylphenyl) 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoate
SMILESCc1ccc(OC(=O)c2ccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)cc2)c(C)c1
InChIInChI=1S/C26H21ClN2O4/c1-16-8-13-21(17(2)14-16)33-26(32)19-9-11-20(12-10-19)28-23-22(27)24(30)29(25(23)31)15-18-6-4-3-5-7-18/h3-14,28H,15H2,1-2H3
InChIKeyBTDBNCLQJORZQI-UHFFFAOYSA-N
MW460.92 g/mol
LogP4.95
Rot. Bonds6

About (2,4-dimethylphenyl) 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoate

(2,4-dimethylphenyl) 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoate (PubChem CID 1178260) has the molecular formula C26H21ClN2O4 and a molecular weight of 460.92 g/mol. Its IUPAC name is (2,4-dimethylphenyl) 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoate.

Molecular Properties

Compound Name(2,4-dimethylphenyl) 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoate
PubChem CID1178260
Molecular FormulaC26H21ClN2O4
Molecular Weight460.92 g/mol
Exact Mass460.12
IUPAC Name(2,4-dimethylphenyl) 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoate
SMILESCc1ccc(OC(=O)c2ccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)cc2)c(C)c1
InChIInChI=1S/C26H21ClN2O4/c1-16-8-13-21(17(2)14-16)33-26(32)19-9-11-20(12-10-19)28-23-22(27)24(30)29(25(23)31)15-18-6-4-3-5-7-18/h3-14,28H,15H2,1-2H3
InChIKeyBTDBNCLQJORZQI-UHFFFAOYSA-N
XLogP4.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4-dimethylphenyl)benzamide
CID 1194939
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4,6-trimethylphenyl)benzamide
CID 1178256
1-benzyl-3-chloro-4-(2,4-dimethylanilino)pyrrole-2,5-dione
CID 720409
methyl 4-[[3-chloro-4-(3-chloro-4-methoxyanilino)-2,5-dioxopyrrol-1-yl]methyl]benzoate
CID 1179343
ethyl 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]benzoate
CID 1191571
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 1178263
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chlorophenyl)benzamide
CID 1194953
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-iodophenyl)benzamide
CID 1194956
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2-ethylphenyl)benzamide
CID 1194962
1-benzyl-3-chloro-4-[4-(4-methylpiperidine-1-carbonyl)anilino]pyrrole-2,5-dione
CID 1194977
methyl 3-[[3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoyl]amino]benzoate
CID 1194869
(2,4-dimethylphenyl) 4-(pyrazol-1-ylmethyl)benzoate
CID 30002423

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoate?
The IUPAC name of (2,4-dimethylphenyl) 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoate (CID 1178260) is (2,4-dimethylphenyl) 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoate.
What is the SMILES notation for (2,4-dimethylphenyl) 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoate?
The canonical SMILES for (2,4-dimethylphenyl) 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoate is Cc1ccc(OC(=O)c2ccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)cc2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl) 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoate?
The InChIKey is BTDBNCLQJORZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O4/c1-16-8-13-21(17(2)14-16)33-26(32)19-9-11-20(12-10-19)28-23-22(27)24(30)29(25(23)31)15-18-6-4-3-5-7-18/h3-14,28H,15H2,1-2H3.
What are the key properties of (2,4-dimethylphenyl) 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoate?
(2,4-dimethylphenyl) 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoate has a molecular weight of 460.92 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl) 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoate is sourced from PubChem (CID 1178260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).