4-(chloromethyl)-1-(2,3-dichlorophenoxy)isoquinoline

C16H10Cl3NO — CID 106769460

IUPAC4-(chloromethyl)-1-(2,3-dichlorophenoxy)isoquinoline
SMILESClCc1cnc(Oc2cccc(Cl)c2Cl)c2ccccc12
InChIInChI=1S/C16H10Cl3NO/c17-8-10-9-20-16(12-5-2-1-4-11(10)12)21-14-7-3-6-13(18)15(14)19/h1-7,9H,8H2
InChIKeyGVZDYOSHRHZCBT-UHFFFAOYSA-N
MW338.62 g/mol
LogP6.07
Rot. Bonds3

About 4-(chloromethyl)-1-(2,3-dichlorophenoxy)isoquinoline

4-(chloromethyl)-1-(2,3-dichlorophenoxy)isoquinoline (PubChem CID 106769460) has the molecular formula C16H10Cl3NO and a molecular weight of 338.62 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2,3-dichlorophenoxy)isoquinoline.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2,3-dichlorophenoxy)isoquinoline
PubChem CID106769460
Molecular FormulaC16H10Cl3NO
Molecular Weight338.62 g/mol
Exact Mass336.98
IUPAC Name4-(chloromethyl)-1-(2,3-dichlorophenoxy)isoquinoline
SMILESClCc1cnc(Oc2cccc(Cl)c2Cl)c2ccccc12
InChIInChI=1S/C16H10Cl3NO/c17-8-10-9-20-16(12-5-2-1-4-11(10)12)21-14-7-3-6-13(18)15(14)19/h1-7,9H,8H2
InChIKeyGVZDYOSHRHZCBT-UHFFFAOYSA-N
XLogP6.07
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.62
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1-(2-methoxyphenoxy)isoquinoline
CID 106769529
1-(2-chloro-4-fluorophenoxy)-4-(chloromethyl)isoquinoline
CID 106769449
4-(chloromethyl)-1-(2,4-dichlorophenoxy)isoquinoline
CID 106769528
4-(chloromethyl)-1-(2,5-dichlorophenoxy)isoquinoline
CID 106769473
4-(chloromethyl)-1-(2-chloro-4-methylphenoxy)isoquinoline
CID 106769583
[1-(2-chlorophenoxy)isoquinolin-4-yl]methanamine
CID 106777391
4-(chloromethyl)-1-(5-fluoro-2-methylphenoxy)isoquinoline
CID 106769677
1-butoxy-4-(chloromethyl)isoquinoline
CID 106769446
4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)isoquinoline
CID 106769394
[2-(2,3-dichlorophenoxy)-4-methylpyrimidin-5-yl]methanol
CID 83184383
1,2-dichloro-3-(2,6-dichlorophenoxy)benzene
CID 72941859
[1-(2-chloro-4-fluorophenoxy)isoquinolin-4-yl]methanamine
CID 106777368

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(2,3-dichlorophenoxy)isoquinoline?
The IUPAC name of 4-(chloromethyl)-1-(2,3-dichlorophenoxy)isoquinoline (CID 106769460) is 4-(chloromethyl)-1-(2,3-dichlorophenoxy)isoquinoline.
What is the SMILES notation for 4-(chloromethyl)-1-(2,3-dichlorophenoxy)isoquinoline?
The canonical SMILES for 4-(chloromethyl)-1-(2,3-dichlorophenoxy)isoquinoline is ClCc1cnc(Oc2cccc(Cl)c2Cl)c2ccccc12.
What is the InChIKey of 4-(chloromethyl)-1-(2,3-dichlorophenoxy)isoquinoline?
The InChIKey is GVZDYOSHRHZCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3NO/c17-8-10-9-20-16(12-5-2-1-4-11(10)12)21-14-7-3-6-13(18)15(14)19/h1-7,9H,8H2.
What are the key properties of 4-(chloromethyl)-1-(2,3-dichlorophenoxy)isoquinoline?
4-(chloromethyl)-1-(2,3-dichlorophenoxy)isoquinoline has a molecular weight of 338.62 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2,3-dichlorophenoxy)isoquinoline is sourced from PubChem (CID 106769460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).