methyl 4-oxo-7-(3-phenylpropoxy)-1H-quinoline-3-carboxylate

C20H19NO4 — CID 140877936

IUPACmethyl 4-oxo-7-(3-phenylpropoxy)-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(OCCCc3ccccc3)ccc2c1=O
InChIInChI=1S/C20H19NO4/c1-24-20(23)17-13-21-18-12-15(9-10-16(18)19(17)22)25-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,21,22)
InChIKeyWGQAWSANCXQVIK-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.33
Rot. Bonds6

About methyl 4-oxo-7-(3-phenylpropoxy)-1H-quinoline-3-carboxylate

methyl 4-oxo-7-(3-phenylpropoxy)-1H-quinoline-3-carboxylate (PubChem CID 140877936) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl 4-oxo-7-(3-phenylpropoxy)-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-7-(3-phenylpropoxy)-1H-quinoline-3-carboxylate
PubChem CID140877936
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Namemethyl 4-oxo-7-(3-phenylpropoxy)-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(OCCCc3ccccc3)ccc2c1=O
InChIInChI=1S/C20H19NO4/c1-24-20(23)17-13-21-18-12-15(9-10-16(18)19(17)22)25-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,21,22)
InChIKeyWGQAWSANCXQVIK-UHFFFAOYSA-N
XLogP3.33
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-oxo-7-(3-phenylpropoxy)-1H-quinoline-3-carboxylate 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 methyl 4-oxo-7-(3-phenylpropoxy)-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 4-oxo-7-(3-phenylpropoxy)-1H-quinoline-3-carboxylate (CID 140877936) is methyl 4-oxo-7-(3-phenylpropoxy)-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-oxo-7-(3-phenylpropoxy)-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 4-oxo-7-(3-phenylpropoxy)-1H-quinoline-3-carboxylate is COC(=O)c1c[nH]c2cc(OCCCc3ccccc3)ccc2c1=O.
What is the InChIKey of methyl 4-oxo-7-(3-phenylpropoxy)-1H-quinoline-3-carboxylate?
The InChIKey is WGQAWSANCXQVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-24-20(23)17-13-21-18-12-15(9-10-16(18)19(17)22)25-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,21,22).
What are the key properties of methyl 4-oxo-7-(3-phenylpropoxy)-1H-quinoline-3-carboxylate?
methyl 4-oxo-7-(3-phenylpropoxy)-1H-quinoline-3-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-7-(3-phenylpropoxy)-1H-quinoline-3-carboxylate is sourced from PubChem (CID 140877936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).