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

C25H24ClN3O5 — CID 1408080

IUPAC2-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc(CNC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C25H24ClN3O5/c26-20-21(24(32)29(23(20)31)17-6-2-1-3-7-17)27-14-15-10-12-16(13-11-15)22(30)28-19-9-5-4-8-18(19)25(33)34/h4-5,8-13,17,27H,1-3,6-7,14H2,(H,28,30)(H,33,34)
InChIKeyRIVFIPGCPBFRFW-UHFFFAOYSA-N
MW481.94 g/mol
LogP3.88
Rot. Bonds7

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

2-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoic acid (PubChem CID 1408080) has the molecular formula C25H24ClN3O5 and a molecular weight of 481.94 g/mol. Its IUPAC name is 2-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoic acid
PubChem CID1408080
Molecular FormulaC25H24ClN3O5
Molecular Weight481.94 g/mol
Exact Mass481.14
IUPAC Name2-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc(CNC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C25H24ClN3O5/c26-20-21(24(32)29(23(20)31)17-6-2-1-3-7-17)27-14-15-10-12-16(13-11-15)22(30)28-19-9-5-4-8-18(19)25(33)34/h4-5,8-13,17,27H,1-3,6-7,14H2,(H,28,30)(H,33,34)
InChIKeyRIVFIPGCPBFRFW-UHFFFAOYSA-N
XLogP3.88
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

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]methyl]-N-(3-chlorophenyl)benzamide
CID 1408064
4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-(4-methylphenyl)benzamide
CID 1408042
ethyl 4-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoate
CID 1408062
4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 1408081
4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
CID 1408086
3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-(2-methylphenyl)benzamide
CID 1407830
3-chloro-4-[(2-chlorophenyl)methylamino]-1-cyclohexylpyrrole-2,5-dione
CID 2791451
4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-phenylbenzamide
CID 1408099
2-[(4-cyclopropylbenzoyl)amino]benzoic acid
CID 126822246
4-[[3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methylbenzoyl]amino]benzoic acid
CID 1407834
1-benzyl-3-chloro-4-[[4-(piperidine-1-carbonyl)phenyl]methylamino]pyrrole-2,5-dione
CID 1408092

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoic acid (CID 1408080) is 2-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1ccc(CNC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)cc1.
What is the InChIKey of 2-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoic acid?
The InChIKey is RIVFIPGCPBFRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O5/c26-20-21(24(32)29(23(20)31)17-6-2-1-3-7-17)27-14-15-10-12-16(13-11-15)22(30)28-19-9-5-4-8-18(19)25(33)34/h4-5,8-13,17,27H,1-3,6-7,14H2,(H,28,30)(H,33,34).
What are the key properties of 2-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoic acid?
2-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoic acid has a molecular weight of 481.94 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1408080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).