1-(4-chlorophenyl)-5-(2-methylpropoxy)-4-oxocinnoline-3-carboxylic acid

C19H17ClN2O4 — CID 10361955

IUPAC1-(4-chlorophenyl)-5-(2-methylpropoxy)-4-oxocinnoline-3-carboxylic acid
SMILESCC(C)COc1cccc2c1c(=O)c(C(=O)O)nn2-c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O4/c1-11(2)10-26-15-5-3-4-14-16(15)18(23)17(19(24)25)21-22(14)13-8-6-12(20)7-9-13/h3-9,11H,10H2,1-2H3,(H,24,25)
InChIKeyDAQVMBLUOPHATM-UHFFFAOYSA-N
MW372.81 g/mol
LogP3.77
Rot. Bonds5

About 1-(4-chlorophenyl)-5-(2-methylpropoxy)-4-oxocinnoline-3-carboxylic acid

1-(4-chlorophenyl)-5-(2-methylpropoxy)-4-oxocinnoline-3-carboxylic acid (PubChem CID 10361955) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-(2-methylpropoxy)-4-oxocinnoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-(2-methylpropoxy)-4-oxocinnoline-3-carboxylic acid
PubChem CID10361955
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Name1-(4-chlorophenyl)-5-(2-methylpropoxy)-4-oxocinnoline-3-carboxylic acid
SMILESCC(C)COc1cccc2c1c(=O)c(C(=O)O)nn2-c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O4/c1-11(2)10-26-15-5-3-4-14-16(15)18(23)17(19(24)25)21-22(14)13-8-6-12(20)7-9-13/h3-9,11H,10H2,1-2H3,(H,24,25)
InChIKeyDAQVMBLUOPHATM-UHFFFAOYSA-N
XLogP3.77
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-chlorophenyl)-5-(2-methylpropoxy)-4-oxocinnoline-3-carboxylic 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 1-(4-chlorophenyl)-5-(2-methylpropoxy)-4-oxocinnoline-3-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)-5-(2-methylpropoxy)-4-oxocinnoline-3-carboxylic acid (CID 10361955) is 1-(4-chlorophenyl)-5-(2-methylpropoxy)-4-oxocinnoline-3-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-5-(2-methylpropoxy)-4-oxocinnoline-3-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)-5-(2-methylpropoxy)-4-oxocinnoline-3-carboxylic acid is CC(C)COc1cccc2c1c(=O)c(C(=O)O)nn2-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-(2-methylpropoxy)-4-oxocinnoline-3-carboxylic acid?
The InChIKey is DAQVMBLUOPHATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-11(2)10-26-15-5-3-4-14-16(15)18(23)17(19(24)25)21-22(14)13-8-6-12(20)7-9-13/h3-9,11H,10H2,1-2H3,(H,24,25).
What are the key properties of 1-(4-chlorophenyl)-5-(2-methylpropoxy)-4-oxocinnoline-3-carboxylic acid?
1-(4-chlorophenyl)-5-(2-methylpropoxy)-4-oxocinnoline-3-carboxylic acid has a molecular weight of 372.81 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-(2-methylpropoxy)-4-oxocinnoline-3-carboxylic acid is sourced from PubChem (CID 10361955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).