2-benzyl-4-butoxy-6,7-dichloro-1-oxoisoquinoline-3-carboxylic acid

C21H19Cl2NO4 — CID 22176025

IUPAC2-benzyl-4-butoxy-6,7-dichloro-1-oxoisoquinoline-3-carboxylic acid
SMILESCCCCOc1c(C(=O)O)n(Cc2ccccc2)c(=O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C21H19Cl2NO4/c1-2-3-9-28-19-14-10-16(22)17(23)11-15(14)20(25)24(18(19)21(26)27)12-13-7-5-4-6-8-13/h4-8,10-11H,2-3,9,12H2,1H3,(H,26,27)
InChIKeyMQRMEMHRSQZVSK-UHFFFAOYSA-N
MW420.29 g/mol
LogP5.23
Rot. Bonds7

About 2-benzyl-4-butoxy-6,7-dichloro-1-oxoisoquinoline-3-carboxylic acid

2-benzyl-4-butoxy-6,7-dichloro-1-oxoisoquinoline-3-carboxylic acid (PubChem CID 22176025) has the molecular formula C21H19Cl2NO4 and a molecular weight of 420.29 g/mol. Its IUPAC name is 2-benzyl-4-butoxy-6,7-dichloro-1-oxoisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-4-butoxy-6,7-dichloro-1-oxoisoquinoline-3-carboxylic acid
PubChem CID22176025
Molecular FormulaC21H19Cl2NO4
Molecular Weight420.29 g/mol
Exact Mass419.07
IUPAC Name2-benzyl-4-butoxy-6,7-dichloro-1-oxoisoquinoline-3-carboxylic acid
SMILESCCCCOc1c(C(=O)O)n(Cc2ccccc2)c(=O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C21H19Cl2NO4/c1-2-3-9-28-19-14-10-16(22)17(23)11-15(14)20(25)24(18(19)21(26)27)12-13-7-5-4-6-8-13/h4-8,10-11H,2-3,9,12H2,1H3,(H,26,27)
InChIKeyMQRMEMHRSQZVSK-UHFFFAOYSA-N
XLogP5.23
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.29
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-benzyl-4-butoxy-6,7-dichloro-1-oxoisoquinoline-3-carboxylic acid with MolForge

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Related Compounds

3-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]-N-phenylpropanamide
CID 22175586
2-benzyl-6-butyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060628
4-butoxy-6,7-dichloro-3-(1-hydroxybutyl)-2-methylisoquinolin-1-one
CID 22175866
2-[[4-butoxy-6,7-dichloro-2-(2-methoxyethyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione
CID 22175982
2-[(4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]isoindole-1,3-dione
CID 69366220
methyl 2-benzyl-6-methyl-1-oxo-4-(2-phenylethoxy)isoquinoline-3-carboxylate
CID 142908173
4-butoxy-6,7-dichloro-3-(chloromethyl)-2-(2-methoxyethyl)isoquinolin-1-one
CID 22176120
[2-(2-anilino-3-oxopropyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-3-yl]-methylcarbamic acid
CID 87799182
2,6-dibenzylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 633879
[6,7-dichloro-2-(2-methylpropyl)-1-oxo-4-pentoxyisoquinolin-3-yl]-methylcarbamic acid
CID 69364026
1-benzyl-6-methyl-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid
CID 66941625
(2S)-1-[3-[4-butoxy-6,7-dichloro-3-[(1,3-dioxoisoindol-2-yl)methyl]-1-oxoisoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxamide
CID 69365467

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-butoxy-6,7-dichloro-1-oxoisoquinoline-3-carboxylic acid?
The IUPAC name of 2-benzyl-4-butoxy-6,7-dichloro-1-oxoisoquinoline-3-carboxylic acid (CID 22176025) is 2-benzyl-4-butoxy-6,7-dichloro-1-oxoisoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-benzyl-4-butoxy-6,7-dichloro-1-oxoisoquinoline-3-carboxylic acid?
The canonical SMILES for 2-benzyl-4-butoxy-6,7-dichloro-1-oxoisoquinoline-3-carboxylic acid is CCCCOc1c(C(=O)O)n(Cc2ccccc2)c(=O)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of 2-benzyl-4-butoxy-6,7-dichloro-1-oxoisoquinoline-3-carboxylic acid?
The InChIKey is MQRMEMHRSQZVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO4/c1-2-3-9-28-19-14-10-16(22)17(23)11-15(14)20(25)24(18(19)21(26)27)12-13-7-5-4-6-8-13/h4-8,10-11H,2-3,9,12H2,1H3,(H,26,27).
What are the key properties of 2-benzyl-4-butoxy-6,7-dichloro-1-oxoisoquinoline-3-carboxylic acid?
2-benzyl-4-butoxy-6,7-dichloro-1-oxoisoquinoline-3-carboxylic acid has a molecular weight of 420.29 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-butoxy-6,7-dichloro-1-oxoisoquinoline-3-carboxylic acid is sourced from PubChem (CID 22176025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).