2-[[4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid

C21H18N2O5 — CID 54704809

IUPAC2-[[4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid
SMILESCC(=CC(=O)c1c(O)c2ccccc2n(C)c1=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C21H18N2O5/c1-12(22-15-9-5-3-7-13(15)21(27)28)11-17(24)18-19(25)14-8-4-6-10-16(14)23(2)20(18)26/h3-11,22,25H,1-2H3,(H,27,28)
InChIKeyYBNUXNLOZYWHFU-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.14
Rot. Bonds5

About 2-[[4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid

2-[[4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid (PubChem CID 54704809) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[[4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid
PubChem CID54704809
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name2-[[4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid
SMILESCC(=CC(=O)c1c(O)c2ccccc2n(C)c1=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C21H18N2O5/c1-12(22-15-9-5-3-7-13(15)21(27)28)11-17(24)18-19(25)14-8-4-6-10-16(14)23(2)20(18)26/h3-11,22,25H,1-2H3,(H,27,28)
InChIKeyYBNUXNLOZYWHFU-UHFFFAOYSA-N
XLogP3.14
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid?
The IUPAC name of 2-[[4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid (CID 54704809) is 2-[[4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid?
The canonical SMILES for 2-[[4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid is CC(=CC(=O)c1c(O)c2ccccc2n(C)c1=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid?
The InChIKey is YBNUXNLOZYWHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-12(22-15-9-5-3-7-13(15)21(27)28)11-17(24)18-19(25)14-8-4-6-10-16(14)23(2)20(18)26/h3-11,22,25H,1-2H3,(H,27,28).
What are the key properties of 2-[[4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid?
2-[[4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid has a molecular weight of 378.38 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid is sourced from PubChem (CID 54704809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).