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

C17H10Cl2N2O4 — CID 1185314

IUPAC3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC2=C(Cl)C(=O)N(c3cccc(Cl)c3)C2=O)c1
InChIInChI=1S/C17H10Cl2N2O4/c18-10-4-2-6-12(8-10)21-15(22)13(19)14(16(21)23)20-11-5-1-3-9(7-11)17(24)25/h1-8,20H,(H,24,25)
InChIKeyFUKJETUMMNAUME-UHFFFAOYSA-N
MW377.18 g/mol
LogP3.47
Rot. Bonds4

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

3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid (PubChem CID 1185314) has the molecular formula C17H10Cl2N2O4 and a molecular weight of 377.18 g/mol. Its IUPAC name is 3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
PubChem CID1185314
Molecular FormulaC17H10Cl2N2O4
Molecular Weight377.18 g/mol
Exact Mass376.00
IUPAC Name3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC2=C(Cl)C(=O)N(c3cccc(Cl)c3)C2=O)c1
InChIInChI=1S/C17H10Cl2N2O4/c18-10-4-2-6-12(8-10)21-15(22)13(19)14(16(21)23)20-11-5-1-3-9(7-11)17(24)25/h1-8,20H,(H,24,25)
InChIKeyFUKJETUMMNAUME-UHFFFAOYSA-N
XLogP3.47
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.18
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 1185278
4-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(1-phenylethyl)benzamide
CID 5071532
propan-2-yl 3-[3-chloro-2,5-dioxo-4-[3-(1-phenylethylcarbamoyl)anilino]pyrrol-1-yl]benzoate
CID 3385249
3-chloro-4-(3-chloroanilino)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 728018
methyl 4-[3-chloro-4-(3-methoxyanilino)-2,5-dioxopyrrol-1-yl]benzoate
CID 1192237
1-(4-bromophenyl)-3-chloro-4-[3-(2-methylpiperidine-1-carbonyl)anilino]pyrrole-2,5-dione
CID 4052446
3-chloro-4-(3-methoxyanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 1180917
3-(2,6-dichloroanilino)benzoic acid
CID 56930861
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
3-chloro-1-(3-chlorophenyl)-4-(2,5-dimethoxyanilino)pyrrole-2,5-dione
CID 1185308
3-chloro-1-(3-chlorophenyl)-4-(2,4-dimethoxyanilino)pyrrole-2,5-dione
CID 1185307
3-(3-chloro-4-fluoroanilino)benzoic acid
CID 82536192

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid (CID 1185314) is 3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid is O=C(O)c1cccc(NC2=C(Cl)C(=O)N(c3cccc(Cl)c3)C2=O)c1.
What is the InChIKey of 3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The InChIKey is FUKJETUMMNAUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N2O4/c18-10-4-2-6-12(8-10)21-15(22)13(19)14(16(21)23)20-11-5-1-3-9(7-11)17(24)25/h1-8,20H,(H,24,25).
What are the key properties of 3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid has a molecular weight of 377.18 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid is sourced from PubChem (CID 1185314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).