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

C17H11ClN2O4 — CID 6539496

IUPAC3-[[4-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
SMILESO=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H11ClN2O4/c18-11-6-4-9(5-7-11)13-14(16(22)20-15(13)21)19-12-3-1-2-10(8-12)17(23)24/h1-8H,(H,23,24)(H2,19,20,21,22)
InChIKeyDGICZXPTVAKIDT-UHFFFAOYSA-N
MW342.74 g/mol
LogP2.52
Rot. Bonds4

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

3-[[4-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid (PubChem CID 6539496) has the molecular formula C17H11ClN2O4 and a molecular weight of 342.74 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
PubChem CID6539496
Molecular FormulaC17H11ClN2O4
Molecular Weight342.74 g/mol
Exact Mass342.04
IUPAC Name3-[[4-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
SMILESO=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H11ClN2O4/c18-11-6-4-9(5-7-11)13-14(16(22)20-15(13)21)19-12-3-1-2-10(8-12)17(23)24/h1-8H,(H,23,24)(H2,19,20,21,22)
InChIKeyDGICZXPTVAKIDT-UHFFFAOYSA-N
XLogP2.52
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Amylcinnamoyl)amino-4-chlorobenzoic acid
CID 6438389
SB-409513
CID 448008
2-{[N-(2-Acetyl-5-chloro-4-fluorophenyl)glycyl]amino}benzoic acid
CID 16221501
3-{[(4-Chlorophenyl)carbamoyl]amino}benzoic acid
CID 2989360
4'-Chlorophthalanilic acid
CID 238009
2-({3-[(3-Chlorobenzoyl)amino]benzoyl}amino)benzoic acid
CID 1217038
3-{[(3-Chlorophenyl)carbamoyl]amino}benzoic acid
CID 2811511
3-(Benzoylamino)benzoic acid
CID 256617
N-(3-Chlorophenyl)phthalamic acid
CID 221873
2-chloro-5-{[4-(3-nitrophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
CID 3513
3-(4-chlorophenyl)-4-[(4-hydroxyphenyl)amino]-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539475
3-[(2,5-dioxo-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)amino]benzoic acid
CID 6539491

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid (CID 6539496) is 3-[[4-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid is O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The InChIKey is DGICZXPTVAKIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O4/c18-11-6-4-9(5-7-11)13-14(16(22)20-15(13)21)19-12-3-1-2-10(8-12)17(23)24/h1-8H,(H,23,24)(H2,19,20,21,22).
What are the key properties of 3-[[4-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
3-[[4-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid has a molecular weight of 342.74 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid is sourced from PubChem (CID 6539496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).