4-butoxy-6,7-dichloro-3-(1-hydroxybutyl)-2-methylisoquinolin-1-one

C18H23Cl2NO3 — CID 22175866

IUPAC4-butoxy-6,7-dichloro-3-(1-hydroxybutyl)-2-methylisoquinolin-1-one
SMILESCCCCOc1c(C(O)CCC)n(C)c(=O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C18H23Cl2NO3/c1-4-6-8-24-17-11-9-13(19)14(20)10-12(11)18(23)21(3)16(17)15(22)7-5-2/h9-10,15,22H,4-8H2,1-3H3
InChIKeyYXJQBPJOHFIWKH-UHFFFAOYSA-N
MW372.29 g/mol
LogP4.86
Rot. Bonds7

About 4-butoxy-6,7-dichloro-3-(1-hydroxybutyl)-2-methylisoquinolin-1-one

4-butoxy-6,7-dichloro-3-(1-hydroxybutyl)-2-methylisoquinolin-1-one (PubChem CID 22175866) has the molecular formula C18H23Cl2NO3 and a molecular weight of 372.29 g/mol. Its IUPAC name is 4-butoxy-6,7-dichloro-3-(1-hydroxybutyl)-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-butoxy-6,7-dichloro-3-(1-hydroxybutyl)-2-methylisoquinolin-1-one
PubChem CID22175866
Molecular FormulaC18H23Cl2NO3
Molecular Weight372.29 g/mol
Exact Mass371.11
IUPAC Name4-butoxy-6,7-dichloro-3-(1-hydroxybutyl)-2-methylisoquinolin-1-one
SMILESCCCCOc1c(C(O)CCC)n(C)c(=O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C18H23Cl2NO3/c1-4-6-8-24-17-11-9-13(19)14(20)10-12(11)18(23)21(3)16(17)15(22)7-5-2/h9-10,15,22H,4-8H2,1-3H3
InChIKeyYXJQBPJOHFIWKH-UHFFFAOYSA-N
XLogP4.86
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 54.86
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-3-(1-hydroxybutyl)-2-methylisoquinolin-1-one with MolForge

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Related Compounds

3-(1-amino-3-methylbutyl)-4-butoxy-6,7-dichloro-2-methylisoquinolin-1-one;hydrochloride
CID 22175282
2-benzyl-4-butoxy-6,7-dichloro-1-oxoisoquinoline-3-carboxylic acid
CID 22176025
3-(aminomethyl)-4-butoxy-6,7-dichloro-2-propan-2-ylisoquinolin-1-one
CID 22175416
4-butoxy-6,7-dichloro-3-(chloromethyl)-2-(2-methoxyethyl)isoquinolin-1-one
CID 22176120
3-(aminomethyl)-4-butoxy-6-chloro-2-methylisoquinolin-1-one
CID 22175470
3-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]-N-phenylpropanamide
CID 22175586
3-(aminomethyl)-4-butoxy-6-chloro-2-methylisoquinolin-1-one;hydrochloride
CID 22175469
2-[(4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]isoindole-1,3-dione
CID 69366220
2-[[4-butoxy-6,7-dichloro-2-(2-methoxyethyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione
CID 22175982
[6,7-dichloro-2-(2-methylpropyl)-1-oxo-4-pentoxyisoquinolin-3-yl]-methylcarbamic acid
CID 69364026
3-(aminomethyl)-4-butoxy-6,7-dichloro-2-(cyclopropylmethyl)isoquinolin-1-one;hydrochloride
CID 139967437
2-(4-butoxy-6-chloro-2-methyl-1-oxoisoquinolin-3-yl)isoindole-1,3-dione
CID 22176021

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-6,7-dichloro-3-(1-hydroxybutyl)-2-methylisoquinolin-1-one?
The IUPAC name of 4-butoxy-6,7-dichloro-3-(1-hydroxybutyl)-2-methylisoquinolin-1-one (CID 22175866) is 4-butoxy-6,7-dichloro-3-(1-hydroxybutyl)-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-butoxy-6,7-dichloro-3-(1-hydroxybutyl)-2-methylisoquinolin-1-one?
The canonical SMILES for 4-butoxy-6,7-dichloro-3-(1-hydroxybutyl)-2-methylisoquinolin-1-one is CCCCOc1c(C(O)CCC)n(C)c(=O)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of 4-butoxy-6,7-dichloro-3-(1-hydroxybutyl)-2-methylisoquinolin-1-one?
The InChIKey is YXJQBPJOHFIWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2NO3/c1-4-6-8-24-17-11-9-13(19)14(20)10-12(11)18(23)21(3)16(17)15(22)7-5-2/h9-10,15,22H,4-8H2,1-3H3.
What are the key properties of 4-butoxy-6,7-dichloro-3-(1-hydroxybutyl)-2-methylisoquinolin-1-one?
4-butoxy-6,7-dichloro-3-(1-hydroxybutyl)-2-methylisoquinolin-1-one has a molecular weight of 372.29 g/mol, XLogP of 4.86, 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-3-(1-hydroxybutyl)-2-methylisoquinolin-1-one is sourced from PubChem (CID 22175866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).