4-[[3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methylbenzoyl]amino]benzoic acid

C25H24ClN3O5 — CID 1407834

IUPAC4-[[3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methylbenzoyl]amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1NC1=C(Cl)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C25H24ClN3O5/c1-14-7-8-16(22(30)27-17-11-9-15(10-12-17)25(33)34)13-19(14)28-21-20(26)23(31)29(24(21)32)18-5-3-2-4-6-18/h7-13,18,28H,2-6H2,1H3,(H,27,30)(H,33,34)
InChIKeyWDRLXZHXFQVWMW-UHFFFAOYSA-N
MW481.94 g/mol
LogP4.51
Rot. Bonds6

About 4-[[3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methylbenzoyl]amino]benzoic acid

4-[[3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methylbenzoyl]amino]benzoic acid (PubChem CID 1407834) has the molecular formula C25H24ClN3O5 and a molecular weight of 481.94 g/mol. Its IUPAC name is 4-[[3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methylbenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methylbenzoyl]amino]benzoic acid
PubChem CID1407834
Molecular FormulaC25H24ClN3O5
Molecular Weight481.94 g/mol
Exact Mass481.14
IUPAC Name4-[[3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methylbenzoyl]amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1NC1=C(Cl)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C25H24ClN3O5/c1-14-7-8-16(22(30)27-17-11-9-15(10-12-17)25(33)34)13-19(14)28-21-20(26)23(31)29(24(21)32)18-5-3-2-4-6-18/h7-13,18,28H,2-6H2,1H3,(H,27,30)(H,33,34)
InChIKeyWDRLXZHXFQVWMW-UHFFFAOYSA-N
XLogP4.51
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methylbenzoyl]amino]benzoic acid with MolForge

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Related Compounds

3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-(2-methylphenyl)benzamide
CID 1407830
3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-(2-phenylethyl)benzamide
CID 1407853
4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-(4-methylphenyl)benzamide
CID 1408042
N-(4-acetamidophenyl)-4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzamide
CID 1408084
4-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-N-(1-phenylethyl)benzamide
CID 4110970
3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-cyclopentyl-4-methylbenzamide
CID 1407566
ethyl 4-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoate
CID 1408062
methyl 4-[[3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate
CID 1407911
3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-cyclopentyl-4-methylbenzamide
CID 1407652
3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide
CID 1407604
4-[(3-chloro-4-methylbenzoyl)amino]benzoic acid
CID 28914625
3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide
CID 1407894

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methylbenzoyl]amino]benzoic acid?
The IUPAC name of 4-[[3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methylbenzoyl]amino]benzoic acid (CID 1407834) is 4-[[3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methylbenzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methylbenzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methylbenzoyl]amino]benzoic acid is Cc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1NC1=C(Cl)C(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of 4-[[3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methylbenzoyl]amino]benzoic acid?
The InChIKey is WDRLXZHXFQVWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O5/c1-14-7-8-16(22(30)27-17-11-9-15(10-12-17)25(33)34)13-19(14)28-21-20(26)23(31)29(24(21)32)18-5-3-2-4-6-18/h7-13,18,28H,2-6H2,1H3,(H,27,30)(H,33,34).
What are the key properties of 4-[[3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methylbenzoyl]amino]benzoic acid?
4-[[3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methylbenzoyl]amino]benzoic acid has a molecular weight of 481.94 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methylbenzoyl]amino]benzoic acid is sourced from PubChem (CID 1407834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).