2-[[(E)-4-(5-methylfuran-2-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid

C16H15NO4 — CID 126359238

IUPAC2-[[(E)-4-(5-methylfuran-2-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid
SMILESC/C(=C\C(=O)c1ccc(C)o1)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H15NO4/c1-10(9-14(18)15-8-7-11(2)21-15)17-13-6-4-3-5-12(13)16(19)20/h3-9,17H,1-2H3,(H,19,20)/b10-9+
InChIKeyPIVAFTWWTVYOTF-MDZDMXLPSA-N
MW285.30 g/mol
LogP3.48
Rot. Bonds5

About 2-[[(E)-4-(5-methylfuran-2-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid

2-[[(E)-4-(5-methylfuran-2-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid (PubChem CID 126359238) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-[[(E)-4-(5-methylfuran-2-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-4-(5-methylfuran-2-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid
PubChem CID126359238
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name2-[[(E)-4-(5-methylfuran-2-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid
SMILESC/C(=C\C(=O)c1ccc(C)o1)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H15NO4/c1-10(9-14(18)15-8-7-11(2)21-15)17-13-6-4-3-5-12(13)16(19)20/h3-9,17H,1-2H3,(H,19,20)/b10-9+
InChIKeyPIVAFTWWTVYOTF-MDZDMXLPSA-N
XLogP3.48
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-hydroxyanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one
CID 126349278
(E)-1-(5-methylfuran-2-yl)-3-(2-phenoxyanilino)but-2-en-1-one
CID 126360915
(E)-3-(4-ethylanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one
CID 126367531
2-methyl-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 60748960
CID 170843062
CID 170843062
(E)-1-(5-methylfuran-2-yl)-3-[(4-methylphenyl)methylamino]but-2-en-1-one
CID 126363481
2-[[2-(4-acetamidophenyl)acetyl]amino]benzoic acid
CID 108804791
2-[[4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 54704809
N-(2-fluorophenyl)-5-methylfuran-2-carboxamide
CID 3297570
2-[(5-tert-butylfuran-2-carbonyl)amino]benzoic acid
CID 778066
2-[(2-acetylbenzoyl)amino]benzoic acid
CID 71162267
4-bromo-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 54933050

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-4-(5-methylfuran-2-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-4-(5-methylfuran-2-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid (CID 126359238) is 2-[[(E)-4-(5-methylfuran-2-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-4-(5-methylfuran-2-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-4-(5-methylfuran-2-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid is C/C(=C\C(=O)c1ccc(C)o1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(E)-4-(5-methylfuran-2-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid?
The InChIKey is PIVAFTWWTVYOTF-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H15NO4/c1-10(9-14(18)15-8-7-11(2)21-15)17-13-6-4-3-5-12(13)16(19)20/h3-9,17H,1-2H3,(H,19,20)/b10-9+.
What are the key properties of 2-[[(E)-4-(5-methylfuran-2-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid?
2-[[(E)-4-(5-methylfuran-2-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid has a molecular weight of 285.30 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-4-(5-methylfuran-2-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid is sourced from PubChem (CID 126359238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).