4-(chloromethyl)-1-(2,5-dichlorophenoxy)isoquinoline

C16H10Cl3NO — CID 106769473

IUPAC4-(chloromethyl)-1-(2,5-dichlorophenoxy)isoquinoline
SMILESClCc1cnc(Oc2cc(Cl)ccc2Cl)c2ccccc12
InChIInChI=1S/C16H10Cl3NO/c17-8-10-9-20-16(13-4-2-1-3-12(10)13)21-15-7-11(18)5-6-14(15)19/h1-7,9H,8H2
InChIKeyCGXWUCDABLNKJJ-UHFFFAOYSA-N
MW338.62 g/mol
LogP6.07
Rot. Bonds3

About 4-(chloromethyl)-1-(2,5-dichlorophenoxy)isoquinoline

4-(chloromethyl)-1-(2,5-dichlorophenoxy)isoquinoline (PubChem CID 106769473) has the molecular formula C16H10Cl3NO and a molecular weight of 338.62 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2,5-dichlorophenoxy)isoquinoline.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2,5-dichlorophenoxy)isoquinoline
PubChem CID106769473
Molecular FormulaC16H10Cl3NO
Molecular Weight338.62 g/mol
Exact Mass336.98
IUPAC Name4-(chloromethyl)-1-(2,5-dichlorophenoxy)isoquinoline
SMILESClCc1cnc(Oc2cc(Cl)ccc2Cl)c2ccccc12
InChIInChI=1S/C16H10Cl3NO/c17-8-10-9-20-16(13-4-2-1-3-12(10)13)21-15-7-11(18)5-6-14(15)19/h1-7,9H,8H2
InChIKeyCGXWUCDABLNKJJ-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-(2,4-dichlorophenoxy)isoquinoline
CID 106769528
4-(chloromethyl)-1-(2-chloro-4-methylphenoxy)isoquinoline
CID 106769583
4-(chloromethyl)-1-(2,3-dichlorophenoxy)isoquinoline
CID 106769460
1-(2-chloro-4-fluorophenoxy)-4-(chloromethyl)isoquinoline
CID 106769449
4-(chloromethyl)-1-(2-methoxyphenoxy)isoquinoline
CID 106769529
4-(chloromethyl)-1-(5-fluoro-2-methylphenoxy)isoquinoline
CID 106769677
5-(chloromethyl)-2-(2,5-dichlorophenoxy)-4-methylpyrimidine
CID 83184065
[1-(2-chlorophenoxy)isoquinolin-4-yl]methanamine
CID 106777391
1-chloro-4-(2,5-dichlorophenoxy)phthalazine
CID 62140044
1-butoxy-4-(chloromethyl)isoquinoline
CID 106769446
[5-chloro-6-(2,5-dichlorophenoxy)-3-pyridinyl]methanamine
CID 62296562
2-(chloromethyl)-4-(2,5-dichlorophenoxy)quinoline
CID 63446146

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(2,5-dichlorophenoxy)isoquinoline?
The IUPAC name of 4-(chloromethyl)-1-(2,5-dichlorophenoxy)isoquinoline (CID 106769473) is 4-(chloromethyl)-1-(2,5-dichlorophenoxy)isoquinoline.
What is the SMILES notation for 4-(chloromethyl)-1-(2,5-dichlorophenoxy)isoquinoline?
The canonical SMILES for 4-(chloromethyl)-1-(2,5-dichlorophenoxy)isoquinoline is ClCc1cnc(Oc2cc(Cl)ccc2Cl)c2ccccc12.
What is the InChIKey of 4-(chloromethyl)-1-(2,5-dichlorophenoxy)isoquinoline?
The InChIKey is CGXWUCDABLNKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3NO/c17-8-10-9-20-16(13-4-2-1-3-12(10)13)21-15-7-11(18)5-6-14(15)19/h1-7,9H,8H2.
What are the key properties of 4-(chloromethyl)-1-(2,5-dichlorophenoxy)isoquinoline?
4-(chloromethyl)-1-(2,5-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-(2,5-dichlorophenoxy)isoquinoline is sourced from PubChem (CID 106769473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).