3-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyquinoline

C17H13BrClNO — CID 166457860

IUPAC3-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyquinoline
SMILESCOc1nc2ccccc2cc1Cc1ccc(Br)c(Cl)c1
InChIInChI=1S/C17H13BrClNO/c1-21-17-13(8-11-6-7-14(18)15(19)9-11)10-12-4-2-3-5-16(12)20-17/h2-7,9-10H,8H2,1H3
InChIKeyLEGWVROCRVLGJB-UHFFFAOYSA-N
MW362.65 g/mol
LogP5.25
Rot. Bonds3

About 3-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyquinoline

3-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyquinoline (PubChem CID 166457860) has the molecular formula C17H13BrClNO and a molecular weight of 362.65 g/mol. Its IUPAC name is 3-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyquinoline.

Molecular Properties

Compound Name3-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyquinoline
PubChem CID166457860
Molecular FormulaC17H13BrClNO
Molecular Weight362.65 g/mol
Exact Mass360.99
IUPAC Name3-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyquinoline
SMILESCOc1nc2ccccc2cc1Cc1ccc(Br)c(Cl)c1
InChIInChI=1S/C17H13BrClNO/c1-21-17-13(8-11-6-7-14(18)15(19)9-11)10-12-4-2-3-5-16(12)20-17/h2-7,9-10H,8H2,1H3
InChIKeyLEGWVROCRVLGJB-UHFFFAOYSA-N
XLogP5.25
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.65
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyquinoline?
The IUPAC name of 3-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyquinoline (CID 166457860) is 3-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyquinoline.
What is the SMILES notation for 3-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyquinoline?
The canonical SMILES for 3-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyquinoline is COc1nc2ccccc2cc1Cc1ccc(Br)c(Cl)c1.
What is the InChIKey of 3-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyquinoline?
The InChIKey is LEGWVROCRVLGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClNO/c1-21-17-13(8-11-6-7-14(18)15(19)9-11)10-12-4-2-3-5-16(12)20-17/h2-7,9-10H,8H2,1H3.
What are the key properties of 3-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyquinoline?
3-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyquinoline has a molecular weight of 362.65 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyquinoline is sourced from PubChem (CID 166457860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).