4-[3-[(3-hydroxy-1-methyl-2-oxoquinoline-4-carbonyl)amino]propoxy]benzoic acid

C21H20N2O6 — CID 118289789

IUPAC4-[3-[(3-hydroxy-1-methyl-2-oxoquinoline-4-carbonyl)amino]propoxy]benzoic acid
SMILESCn1c(=O)c(O)c(C(=O)NCCCOc2ccc(C(=O)O)cc2)c2ccccc21
InChIInChI=1S/C21H20N2O6/c1-23-16-6-3-2-5-15(16)17(18(24)20(23)26)19(25)22-11-4-12-29-14-9-7-13(8-10-14)21(27)28/h2-3,5-10,24H,4,11-12H2,1H3,(H,22,25)(H,27,28)
InChIKeyNOQCEYKKESKZLW-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.14
Rot. Bonds7

About 4-[3-[(3-hydroxy-1-methyl-2-oxoquinoline-4-carbonyl)amino]propoxy]benzoic acid

4-[3-[(3-hydroxy-1-methyl-2-oxoquinoline-4-carbonyl)amino]propoxy]benzoic acid (PubChem CID 118289789) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is 4-[3-[(3-hydroxy-1-methyl-2-oxoquinoline-4-carbonyl)amino]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[(3-hydroxy-1-methyl-2-oxoquinoline-4-carbonyl)amino]propoxy]benzoic acid
PubChem CID118289789
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name4-[3-[(3-hydroxy-1-methyl-2-oxoquinoline-4-carbonyl)amino]propoxy]benzoic acid
SMILESCn1c(=O)c(O)c(C(=O)NCCCOc2ccc(C(=O)O)cc2)c2ccccc21
InChIInChI=1S/C21H20N2O6/c1-23-16-6-3-2-5-15(16)17(18(24)20(23)26)19(25)22-11-4-12-29-14-9-7-13(8-10-14)21(27)28/h2-3,5-10,24H,4,11-12H2,1H3,(H,22,25)(H,27,28)
InChIKeyNOQCEYKKESKZLW-UHFFFAOYSA-N
XLogP2.14
TPSA117.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-hydroxy-1-methyl-2-oxoquinoline-4-carbonyl)amino]propoxy]benzoic acid?
The IUPAC name of 4-[3-[(3-hydroxy-1-methyl-2-oxoquinoline-4-carbonyl)amino]propoxy]benzoic acid (CID 118289789) is 4-[3-[(3-hydroxy-1-methyl-2-oxoquinoline-4-carbonyl)amino]propoxy]benzoic acid.
What is the SMILES notation for 4-[3-[(3-hydroxy-1-methyl-2-oxoquinoline-4-carbonyl)amino]propoxy]benzoic acid?
The canonical SMILES for 4-[3-[(3-hydroxy-1-methyl-2-oxoquinoline-4-carbonyl)amino]propoxy]benzoic acid is Cn1c(=O)c(O)c(C(=O)NCCCOc2ccc(C(=O)O)cc2)c2ccccc21.
What is the InChIKey of 4-[3-[(3-hydroxy-1-methyl-2-oxoquinoline-4-carbonyl)amino]propoxy]benzoic acid?
The InChIKey is NOQCEYKKESKZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-23-16-6-3-2-5-15(16)17(18(24)20(23)26)19(25)22-11-4-12-29-14-9-7-13(8-10-14)21(27)28/h2-3,5-10,24H,4,11-12H2,1H3,(H,22,25)(H,27,28).
What are the key properties of 4-[3-[(3-hydroxy-1-methyl-2-oxoquinoline-4-carbonyl)amino]propoxy]benzoic acid?
4-[3-[(3-hydroxy-1-methyl-2-oxoquinoline-4-carbonyl)amino]propoxy]benzoic acid has a molecular weight of 396.40 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-hydroxy-1-methyl-2-oxoquinoline-4-carbonyl)amino]propoxy]benzoic acid is sourced from PubChem (CID 118289789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).