3-[2-bromo-3-(2-chloroethyl)phenoxy]-2-methylquinoline

C18H15BrClNO — CID 129079709

IUPAC3-[2-bromo-3-(2-chloroethyl)phenoxy]-2-methylquinoline
SMILESCc1nc2ccccc2cc1Oc1cccc(CCCl)c1Br
InChIInChI=1S/C18H15BrClNO/c1-12-17(11-14-5-2-3-7-15(14)21-12)22-16-8-4-6-13(9-10-20)18(16)19/h2-8,11H,9-10H2,1H3
InChIKeyUSDGVUBCZLCMML-UHFFFAOYSA-N
MW376.68 g/mol
LogP5.88
Rot. Bonds4

About 3-[2-bromo-3-(2-chloroethyl)phenoxy]-2-methylquinoline

3-[2-bromo-3-(2-chloroethyl)phenoxy]-2-methylquinoline (PubChem CID 129079709) has the molecular formula C18H15BrClNO and a molecular weight of 376.68 g/mol. Its IUPAC name is 3-[2-bromo-3-(2-chloroethyl)phenoxy]-2-methylquinoline.

Molecular Properties

Compound Name3-[2-bromo-3-(2-chloroethyl)phenoxy]-2-methylquinoline
PubChem CID129079709
Molecular FormulaC18H15BrClNO
Molecular Weight376.68 g/mol
Exact Mass375.00
IUPAC Name3-[2-bromo-3-(2-chloroethyl)phenoxy]-2-methylquinoline
SMILESCc1nc2ccccc2cc1Oc1cccc(CCCl)c1Br
InChIInChI=1S/C18H15BrClNO/c1-12-17(11-14-5-2-3-7-15(14)21-12)22-16-8-4-6-13(9-10-20)18(16)19/h2-8,11H,9-10H2,1H3
InChIKeyUSDGVUBCZLCMML-UHFFFAOYSA-N
XLogP5.88
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.68
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[2-bromo-3-(2-chloroethyl)phenoxy]-2-methylquinoline?
The IUPAC name of 3-[2-bromo-3-(2-chloroethyl)phenoxy]-2-methylquinoline (CID 129079709) is 3-[2-bromo-3-(2-chloroethyl)phenoxy]-2-methylquinoline.
What is the SMILES notation for 3-[2-bromo-3-(2-chloroethyl)phenoxy]-2-methylquinoline?
The canonical SMILES for 3-[2-bromo-3-(2-chloroethyl)phenoxy]-2-methylquinoline is Cc1nc2ccccc2cc1Oc1cccc(CCCl)c1Br.
What is the InChIKey of 3-[2-bromo-3-(2-chloroethyl)phenoxy]-2-methylquinoline?
The InChIKey is USDGVUBCZLCMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClNO/c1-12-17(11-14-5-2-3-7-15(14)21-12)22-16-8-4-6-13(9-10-20)18(16)19/h2-8,11H,9-10H2,1H3.
What are the key properties of 3-[2-bromo-3-(2-chloroethyl)phenoxy]-2-methylquinoline?
3-[2-bromo-3-(2-chloroethyl)phenoxy]-2-methylquinoline has a molecular weight of 376.68 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-3-(2-chloroethyl)phenoxy]-2-methylquinoline is sourced from PubChem (CID 129079709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).