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

C21H18N2O6 — CID 54722153

IUPAC2-hydroxy-4-[[(E)-4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid
SMILESC/C(=C\C(=O)c1c(O)c2ccccc2n(C)c1=O)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C21H18N2O6/c1-11(22-12-7-8-14(21(28)29)16(24)10-12)9-17(25)18-19(26)13-5-3-4-6-15(13)23(2)20(18)27/h3-10,22,24,26H,1-2H3,(H,28,29)/b11-9+
InChIKeyZEJYCNGOXPEHNG-PKNBQFBNSA-N
MW394.38 g/mol
LogP2.85
Rot. Bonds5

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

2-hydroxy-4-[[(E)-4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid (PubChem CID 54722153) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is 2-hydroxy-4-[[(E)-4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[(E)-4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid
PubChem CID54722153
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name2-hydroxy-4-[[(E)-4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid
SMILESC/C(=C\C(=O)c1c(O)c2ccccc2n(C)c1=O)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C21H18N2O6/c1-11(22-12-7-8-14(21(28)29)16(24)10-12)9-17(25)18-19(26)13-5-3-4-6-15(13)23(2)20(18)27/h3-10,22,24,26H,1-2H3,(H,28,29)/b11-9+
InChIKeyZEJYCNGOXPEHNG-PKNBQFBNSA-N
XLogP2.85
TPSA128.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-hydroxy-4-[[(E)-4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[[(E)-4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid (CID 54722153) is 2-hydroxy-4-[[(E)-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-hydroxy-4-[[(E)-4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[[(E)-4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid is C/C(=C\C(=O)c1c(O)c2ccccc2n(C)c1=O)Nc1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 2-hydroxy-4-[[(E)-4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid?
The InChIKey is ZEJYCNGOXPEHNG-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-11(22-12-7-8-14(21(28)29)16(24)10-12)9-17(25)18-19(26)13-5-3-4-6-15(13)23(2)20(18)27/h3-10,22,24,26H,1-2H3,(H,28,29)/b11-9+.
What are the key properties of 2-hydroxy-4-[[(E)-4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid?
2-hydroxy-4-[[(E)-4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid has a molecular weight of 394.38 g/mol, XLogP of 2.85, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[(E)-4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid is sourced from PubChem (CID 54722153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).