4-(chloromethyl)-8-(quinolin-4-ylmethoxymethyl)quinoline

C21H17ClN2O — CID 138483988

IUPAC4-(chloromethyl)-8-(quinolin-4-ylmethoxymethyl)quinoline
SMILESClCc1ccnc2c(COCc3ccnc4ccccc34)cccc12
InChIInChI=1S/C21H17ClN2O/c22-12-15-8-11-24-21-17(4-3-6-19(15)21)14-25-13-16-9-10-23-20-7-2-1-5-18(16)20/h1-11H,12-14H2
InChIKeyWPVOPVMKWIACMJ-UHFFFAOYSA-N
MW348.83 g/mol
LogP5.24
Rot. Bonds5

About 4-(chloromethyl)-8-(quinolin-4-ylmethoxymethyl)quinoline

4-(chloromethyl)-8-(quinolin-4-ylmethoxymethyl)quinoline (PubChem CID 138483988) has the molecular formula C21H17ClN2O and a molecular weight of 348.83 g/mol. Its IUPAC name is 4-(chloromethyl)-8-(quinolin-4-ylmethoxymethyl)quinoline.

Molecular Properties

Compound Name4-(chloromethyl)-8-(quinolin-4-ylmethoxymethyl)quinoline
PubChem CID138483988
Molecular FormulaC21H17ClN2O
Molecular Weight348.83 g/mol
Exact Mass348.10
IUPAC Name4-(chloromethyl)-8-(quinolin-4-ylmethoxymethyl)quinoline
SMILESClCc1ccnc2c(COCc3ccnc4ccccc34)cccc12
InChIInChI=1S/C21H17ClN2O/c22-12-15-8-11-24-21-17(4-3-6-19(15)21)14-25-13-16-9-10-23-20-7-2-1-5-18(16)20/h1-11H,12-14H2
InChIKeyWPVOPVMKWIACMJ-UHFFFAOYSA-N
XLogP5.24
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.83
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-8-(quinolin-4-ylmethoxymethyl)quinoline?
The IUPAC name of 4-(chloromethyl)-8-(quinolin-4-ylmethoxymethyl)quinoline (CID 138483988) is 4-(chloromethyl)-8-(quinolin-4-ylmethoxymethyl)quinoline.
What is the SMILES notation for 4-(chloromethyl)-8-(quinolin-4-ylmethoxymethyl)quinoline?
The canonical SMILES for 4-(chloromethyl)-8-(quinolin-4-ylmethoxymethyl)quinoline is ClCc1ccnc2c(COCc3ccnc4ccccc34)cccc12.
What is the InChIKey of 4-(chloromethyl)-8-(quinolin-4-ylmethoxymethyl)quinoline?
The InChIKey is WPVOPVMKWIACMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O/c22-12-15-8-11-24-21-17(4-3-6-19(15)21)14-25-13-16-9-10-23-20-7-2-1-5-18(16)20/h1-11H,12-14H2.
What are the key properties of 4-(chloromethyl)-8-(quinolin-4-ylmethoxymethyl)quinoline?
4-(chloromethyl)-8-(quinolin-4-ylmethoxymethyl)quinoline has a molecular weight of 348.83 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-8-(quinolin-4-ylmethoxymethyl)quinoline is sourced from PubChem (CID 138483988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).