4-butoxy-6,7-dichloro-3-(chloromethyl)-2-(2-methoxyethyl)isoquinolin-1-one

C17H20Cl3NO3 — CID 22176120

IUPAC4-butoxy-6,7-dichloro-3-(chloromethyl)-2-(2-methoxyethyl)isoquinolin-1-one
SMILESCCCCOc1c(CCl)n(CCOC)c(=O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C17H20Cl3NO3/c1-3-4-6-24-16-11-8-13(19)14(20)9-12(11)17(22)21(5-7-23-2)15(16)10-18/h8-9H,3-7,10H2,1-2H3
InChIKeyWRFZJHMNMOYPFB-UHFFFAOYSA-N
MW392.71 g/mol
LogP4.87
Rot. Bonds8

About 4-butoxy-6,7-dichloro-3-(chloromethyl)-2-(2-methoxyethyl)isoquinolin-1-one

4-butoxy-6,7-dichloro-3-(chloromethyl)-2-(2-methoxyethyl)isoquinolin-1-one (PubChem CID 22176120) has the molecular formula C17H20Cl3NO3 and a molecular weight of 392.71 g/mol. Its IUPAC name is 4-butoxy-6,7-dichloro-3-(chloromethyl)-2-(2-methoxyethyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-butoxy-6,7-dichloro-3-(chloromethyl)-2-(2-methoxyethyl)isoquinolin-1-one
PubChem CID22176120
Molecular FormulaC17H20Cl3NO3
Molecular Weight392.71 g/mol
Exact Mass391.05
IUPAC Name4-butoxy-6,7-dichloro-3-(chloromethyl)-2-(2-methoxyethyl)isoquinolin-1-one
SMILESCCCCOc1c(CCl)n(CCOC)c(=O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C17H20Cl3NO3/c1-3-4-6-24-16-11-8-13(19)14(20)9-12(11)17(22)21(5-7-23-2)15(16)10-18/h8-9H,3-7,10H2,1-2H3
InChIKeyWRFZJHMNMOYPFB-UHFFFAOYSA-N
XLogP4.87
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.71
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-butoxy-6,7-dichloro-2-(2-methoxyethyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione
CID 22175982
3-(aminomethyl)-4-butoxy-6,7-dichloro-2-(cyclopropylmethyl)isoquinolin-1-one;hydrochloride
CID 139967437
3-(aminomethyl)-4-butoxy-6,7-dichloro-2-propan-2-ylisoquinolin-1-one
CID 22175416
3-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]-N-phenylpropanamide
CID 22175586
6-bromo-4-butoxy-3-(chloromethyl)-2-(2-methylpropyl)isoquinolin-1-one
CID 22176113
2-benzyl-4-butoxy-6,7-dichloro-1-oxoisoquinoline-3-carboxylic acid
CID 22176025
4-butoxy-6,7-dichloro-3-(1-hydroxybutyl)-2-methylisoquinolin-1-one
CID 22175866
3-(aminomethyl)-4-butoxy-6-chloro-2-methylisoquinolin-1-one
CID 22175470
3-(1-amino-3-methylbutyl)-4-butoxy-6,7-dichloro-2-methylisoquinolin-1-one;hydrochloride
CID 22175282
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
(4-butoxy-6-chloro-1-oxo-2-propylisoquinolin-3-yl)methylcarbamic acid
CID 69367368

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-6,7-dichloro-3-(chloromethyl)-2-(2-methoxyethyl)isoquinolin-1-one?
The IUPAC name of 4-butoxy-6,7-dichloro-3-(chloromethyl)-2-(2-methoxyethyl)isoquinolin-1-one (CID 22176120) is 4-butoxy-6,7-dichloro-3-(chloromethyl)-2-(2-methoxyethyl)isoquinolin-1-one.
What is the SMILES notation for 4-butoxy-6,7-dichloro-3-(chloromethyl)-2-(2-methoxyethyl)isoquinolin-1-one?
The canonical SMILES for 4-butoxy-6,7-dichloro-3-(chloromethyl)-2-(2-methoxyethyl)isoquinolin-1-one is CCCCOc1c(CCl)n(CCOC)c(=O)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of 4-butoxy-6,7-dichloro-3-(chloromethyl)-2-(2-methoxyethyl)isoquinolin-1-one?
The InChIKey is WRFZJHMNMOYPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl3NO3/c1-3-4-6-24-16-11-8-13(19)14(20)9-12(11)17(22)21(5-7-23-2)15(16)10-18/h8-9H,3-7,10H2,1-2H3.
What are the key properties of 4-butoxy-6,7-dichloro-3-(chloromethyl)-2-(2-methoxyethyl)isoquinolin-1-one?
4-butoxy-6,7-dichloro-3-(chloromethyl)-2-(2-methoxyethyl)isoquinolin-1-one has a molecular weight of 392.71 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-6,7-dichloro-3-(chloromethyl)-2-(2-methoxyethyl)isoquinolin-1-one is sourced from PubChem (CID 22176120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).