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

C18H14N2O5 — CID 6539494

IUPAC3-[[4-(3-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
SMILESCOc1cccc(C2=C(Nc3cccc(C(=O)O)c3)C(=O)NC2=O)c1
InChIInChI=1S/C18H14N2O5/c1-25-13-7-3-4-10(9-13)14-15(17(22)20-16(14)21)19-12-6-2-5-11(8-12)18(23)24/h2-9H,1H3,(H,23,24)(H2,19,20,21,22)
InChIKeyGNUSRHBKQSQSGA-UHFFFAOYSA-N
MW338.32 g/mol
LogP1.87
Rot. Bonds5

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

3-[[4-(3-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid (PubChem CID 6539494) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 3-[[4-(3-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(3-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
PubChem CID6539494
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name3-[[4-(3-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
SMILESCOc1cccc(C2=C(Nc3cccc(C(=O)O)c3)C(=O)NC2=O)c1
InChIInChI=1S/C18H14N2O5/c1-25-13-7-3-4-10(9-13)14-15(17(22)20-16(14)21)19-12-6-2-5-11(8-12)18(23)24/h2-9H,1H3,(H,23,24)(H2,19,20,21,22)
InChIKeyGNUSRHBKQSQSGA-UHFFFAOYSA-N
XLogP1.87
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)-4-(4-methoxyphenyl)-2,4-dioxobutanamide
CID 22431219
3-[(4-Methoxybenzoyl)amino]benzoic acid
CID 584683
3-[(4-Butoxybenzoyl)amino]benzoic acid
CID 1712309
4-[(3-Methoxybenzoyl)amino]benzoic acid
CID 3240131
2-(4-Methoxybenzamido)benzoic acid
CID 721421
N-(3-acetylphenyl)-4-methoxybenzamide
CID 773486
4'-Methoxyphthalanilic acid
CID 792715
3-(2-methoxyphenyl)-4-(phenylamino)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539453
3-[(3-hydroxyphenyl)amino]-4-(2-methoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539467
3-[(3-hydroxyphenyl)amino]-4-(3-methoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539470
3-[(3-hydroxyphenyl)amino]-4-(4-methoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539473
3-{[4-(4-methoxyphenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
CID 6539497

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(3-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid (CID 6539494) is 3-[[4-(3-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(3-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(3-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid is COc1cccc(C2=C(Nc3cccc(C(=O)O)c3)C(=O)NC2=O)c1.
What is the InChIKey of 3-[[4-(3-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The InChIKey is GNUSRHBKQSQSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-25-13-7-3-4-10(9-13)14-15(17(22)20-16(14)21)19-12-6-2-5-11(8-12)18(23)24/h2-9H,1H3,(H,23,24)(H2,19,20,21,22).
What are the key properties of 3-[[4-(3-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
3-[[4-(3-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid has a molecular weight of 338.32 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid is sourced from PubChem (CID 6539494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).