3,7-dichloro-8-[(4-methylphenoxy)methyl]quinoline

C17H13Cl2NO — CID 13090799

IUPAC3,7-dichloro-8-[(4-methylphenoxy)methyl]quinoline
SMILESCc1ccc(OCc2c(Cl)ccc3cc(Cl)cnc23)cc1
InChIInChI=1S/C17H13Cl2NO/c1-11-2-5-14(6-3-11)21-10-15-16(19)7-4-12-8-13(18)9-20-17(12)15/h2-9H,10H2,1H3
InChIKeyLQJPDPIJDISMCI-UHFFFAOYSA-N
MW318.20 g/mol
LogP5.43
Rot. Bonds3

About 3,7-dichloro-8-[(4-methylphenoxy)methyl]quinoline

3,7-dichloro-8-[(4-methylphenoxy)methyl]quinoline (PubChem CID 13090799) has the molecular formula C17H13Cl2NO and a molecular weight of 318.20 g/mol. Its IUPAC name is 3,7-dichloro-8-[(4-methylphenoxy)methyl]quinoline.

Molecular Properties

Compound Name3,7-dichloro-8-[(4-methylphenoxy)methyl]quinoline
PubChem CID13090799
Molecular FormulaC17H13Cl2NO
Molecular Weight318.20 g/mol
Exact Mass317.04
IUPAC Name3,7-dichloro-8-[(4-methylphenoxy)methyl]quinoline
SMILESCc1ccc(OCc2c(Cl)ccc3cc(Cl)cnc23)cc1
InChIInChI=1S/C17H13Cl2NO/c1-11-2-5-14(6-3-11)21-10-15-16(19)7-4-12-8-13(18)9-20-17(12)15/h2-9H,10H2,1H3
InChIKeyLQJPDPIJDISMCI-UHFFFAOYSA-N
XLogP5.43
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.20
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7-dichloro-8-[(4-methylphenoxy)methyl]quinoline?
The IUPAC name of 3,7-dichloro-8-[(4-methylphenoxy)methyl]quinoline (CID 13090799) is 3,7-dichloro-8-[(4-methylphenoxy)methyl]quinoline.
What is the SMILES notation for 3,7-dichloro-8-[(4-methylphenoxy)methyl]quinoline?
The canonical SMILES for 3,7-dichloro-8-[(4-methylphenoxy)methyl]quinoline is Cc1ccc(OCc2c(Cl)ccc3cc(Cl)cnc23)cc1.
What is the InChIKey of 3,7-dichloro-8-[(4-methylphenoxy)methyl]quinoline?
The InChIKey is LQJPDPIJDISMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO/c1-11-2-5-14(6-3-11)21-10-15-16(19)7-4-12-8-13(18)9-20-17(12)15/h2-9H,10H2,1H3.
What are the key properties of 3,7-dichloro-8-[(4-methylphenoxy)methyl]quinoline?
3,7-dichloro-8-[(4-methylphenoxy)methyl]quinoline has a molecular weight of 318.20 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dichloro-8-[(4-methylphenoxy)methyl]quinoline is sourced from PubChem (CID 13090799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).