4-butoxy-6,7-dichloro-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid

C18H21Cl2NO4 — CID 22175237

IUPAC4-butoxy-6,7-dichloro-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid
SMILESCCCCOc1c(C(=O)O)n(CC(C)C)c(=O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C18H21Cl2NO4/c1-4-5-6-25-16-11-7-13(19)14(20)8-12(11)17(22)21(9-10(2)3)15(16)18(23)24/h7-8,10H,4-6,9H2,1-3H3,(H,23,24)
InChIKeyAQCWBCGNUMFIHH-UHFFFAOYSA-N
MW386.28 g/mol
LogP4.84
Rot. Bonds7

About 4-butoxy-6,7-dichloro-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid

4-butoxy-6,7-dichloro-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid (PubChem CID 22175237) has the molecular formula C18H21Cl2NO4 and a molecular weight of 386.28 g/mol. Its IUPAC name is 4-butoxy-6,7-dichloro-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-butoxy-6,7-dichloro-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid
PubChem CID22175237
Molecular FormulaC18H21Cl2NO4
Molecular Weight386.28 g/mol
Exact Mass385.08
IUPAC Name4-butoxy-6,7-dichloro-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid
SMILESCCCCOc1c(C(=O)O)n(CC(C)C)c(=O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C18H21Cl2NO4/c1-4-5-6-25-16-11-7-13(19)14(20)8-12(11)17(22)21(9-10(2)3)15(16)18(23)24/h7-8,10H,4-6,9H2,1-3H3,(H,23,24)
InChIKeyAQCWBCGNUMFIHH-UHFFFAOYSA-N
XLogP4.84
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-butoxy-6,7-dichloro-2-(2-methylpropyl)-1-oxoisoquinoline-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 4-butoxy-6,7-dichloro-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid?
The IUPAC name of 4-butoxy-6,7-dichloro-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid (CID 22175237) is 4-butoxy-6,7-dichloro-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid.
What is the SMILES notation for 4-butoxy-6,7-dichloro-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid?
The canonical SMILES for 4-butoxy-6,7-dichloro-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid is CCCCOc1c(C(=O)O)n(CC(C)C)c(=O)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of 4-butoxy-6,7-dichloro-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid?
The InChIKey is AQCWBCGNUMFIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NO4/c1-4-5-6-25-16-11-7-13(19)14(20)8-12(11)17(22)21(9-10(2)3)15(16)18(23)24/h7-8,10H,4-6,9H2,1-3H3,(H,23,24).
What are the key properties of 4-butoxy-6,7-dichloro-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid?
4-butoxy-6,7-dichloro-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid has a molecular weight of 386.28 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-6,7-dichloro-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid is sourced from PubChem (CID 22175237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).