4-bromo-8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinoline

C16H11BrCl2N2O — CID 67077234

IUPAC4-bromo-8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinoline
SMILESCc1cc(Br)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIInChI=1S/C16H11BrCl2N2O/c1-9-5-12(17)10-3-2-4-15(16(10)21-9)22-8-11-13(18)6-20-7-14(11)19/h2-7H,8H2,1H3
InChIKeyXQWQSFNETVJQAJ-UHFFFAOYSA-N
MW398.09 g/mol
LogP5.59
Rot. Bonds3

About 4-bromo-8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinoline

4-bromo-8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinoline (PubChem CID 67077234) has the molecular formula C16H11BrCl2N2O and a molecular weight of 398.09 g/mol. Its IUPAC name is 4-bromo-8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinoline.

Molecular Properties

Compound Name4-bromo-8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinoline
PubChem CID67077234
Molecular FormulaC16H11BrCl2N2O
Molecular Weight398.09 g/mol
Exact Mass395.94
IUPAC Name4-bromo-8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinoline
SMILESCc1cc(Br)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIInChI=1S/C16H11BrCl2N2O/c1-9-5-12(17)10-3-2-4-15(16(10)21-9)22-8-11-13(18)6-20-7-14(11)19/h2-7H,8H2,1H3
InChIKeyXQWQSFNETVJQAJ-UHFFFAOYSA-N
XLogP5.59
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.09
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinoline?
The IUPAC name of 4-bromo-8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinoline (CID 67077234) is 4-bromo-8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinoline.
What is the SMILES notation for 4-bromo-8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinoline?
The canonical SMILES for 4-bromo-8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinoline is Cc1cc(Br)c2cccc(OCc3c(Cl)cncc3Cl)c2n1.
What is the InChIKey of 4-bromo-8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinoline?
The InChIKey is XQWQSFNETVJQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrCl2N2O/c1-9-5-12(17)10-3-2-4-15(16(10)21-9)22-8-11-13(18)6-20-7-14(11)19/h2-7H,8H2,1H3.
What are the key properties of 4-bromo-8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinoline?
4-bromo-8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinoline has a molecular weight of 398.09 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinoline is sourced from PubChem (CID 67077234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).