3-[7-methoxy-6-(2-methoxyethoxy)-2-oxo-1H-quinoline-3-carbonyl]benzoic acid

C21H19NO7 — CID 70580649

IUPAC3-[7-methoxy-6-(2-methoxyethoxy)-2-oxo-1H-quinoline-3-carbonyl]benzoic acid
SMILESCOCCOc1cc2cc(C(=O)c3cccc(C(=O)O)c3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C21H19NO7/c1-27-6-7-29-18-10-14-9-15(20(24)22-16(14)11-17(18)28-2)19(23)12-4-3-5-13(8-12)21(25)26/h3-5,8-11H,6-7H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyREVPUONQPYMJMJ-UHFFFAOYSA-N
MW397.38 g/mol
LogP2.49
Rot. Bonds8

About 3-[7-methoxy-6-(2-methoxyethoxy)-2-oxo-1H-quinoline-3-carbonyl]benzoic acid

3-[7-methoxy-6-(2-methoxyethoxy)-2-oxo-1H-quinoline-3-carbonyl]benzoic acid (PubChem CID 70580649) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is 3-[7-methoxy-6-(2-methoxyethoxy)-2-oxo-1H-quinoline-3-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[7-methoxy-6-(2-methoxyethoxy)-2-oxo-1H-quinoline-3-carbonyl]benzoic acid
PubChem CID70580649
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name3-[7-methoxy-6-(2-methoxyethoxy)-2-oxo-1H-quinoline-3-carbonyl]benzoic acid
SMILESCOCCOc1cc2cc(C(=O)c3cccc(C(=O)O)c3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C21H19NO7/c1-27-6-7-29-18-10-14-9-15(20(24)22-16(14)11-17(18)28-2)19(23)12-4-3-5-13(8-12)21(25)26/h3-5,8-11H,6-7H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyREVPUONQPYMJMJ-UHFFFAOYSA-N
XLogP2.49
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[7-methoxy-6-(2-methoxyethoxy)-2-oxo-1H-quinoline-3-carbonyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[7-methoxy-6-(2-methoxyethoxy)-2-oxo-1H-quinoline-3-carbonyl]benzoic acid?
The IUPAC name of 3-[7-methoxy-6-(2-methoxyethoxy)-2-oxo-1H-quinoline-3-carbonyl]benzoic acid (CID 70580649) is 3-[7-methoxy-6-(2-methoxyethoxy)-2-oxo-1H-quinoline-3-carbonyl]benzoic acid.
What is the SMILES notation for 3-[7-methoxy-6-(2-methoxyethoxy)-2-oxo-1H-quinoline-3-carbonyl]benzoic acid?
The canonical SMILES for 3-[7-methoxy-6-(2-methoxyethoxy)-2-oxo-1H-quinoline-3-carbonyl]benzoic acid is COCCOc1cc2cc(C(=O)c3cccc(C(=O)O)c3)c(=O)[nH]c2cc1OC.
What is the InChIKey of 3-[7-methoxy-6-(2-methoxyethoxy)-2-oxo-1H-quinoline-3-carbonyl]benzoic acid?
The InChIKey is REVPUONQPYMJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO7/c1-27-6-7-29-18-10-14-9-15(20(24)22-16(14)11-17(18)28-2)19(23)12-4-3-5-13(8-12)21(25)26/h3-5,8-11H,6-7H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 3-[7-methoxy-6-(2-methoxyethoxy)-2-oxo-1H-quinoline-3-carbonyl]benzoic acid?
3-[7-methoxy-6-(2-methoxyethoxy)-2-oxo-1H-quinoline-3-carbonyl]benzoic acid has a molecular weight of 397.38 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-methoxy-6-(2-methoxyethoxy)-2-oxo-1H-quinoline-3-carbonyl]benzoic acid is sourced from PubChem (CID 70580649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).