8-bromo-4-[(E)-3-chlorobut-2-enoxy]-2-methylquinoline

C14H13BrClNO — CID 838423

IUPAC8-bromo-4-[(E)-3-chlorobut-2-enoxy]-2-methylquinoline
SMILESC/C(Cl)=C\COc1cc(C)nc2c(Br)cccc12
InChIInChI=1S/C14H13BrClNO/c1-9(16)6-7-18-13-8-10(2)17-14-11(13)4-3-5-12(14)15/h3-6,8H,7H2,1-2H3/b9-6+
InChIKeyHMRIXCDJNBCIKO-RMKNXTFCSA-N
MW326.62 g/mol
LogP4.83
Rot. Bonds3

About 8-bromo-4-[(E)-3-chlorobut-2-enoxy]-2-methylquinoline

8-bromo-4-[(E)-3-chlorobut-2-enoxy]-2-methylquinoline (PubChem CID 838423) has the molecular formula C14H13BrClNO and a molecular weight of 326.62 g/mol. Its IUPAC name is 8-bromo-4-[(E)-3-chlorobut-2-enoxy]-2-methylquinoline.

Molecular Properties

Compound Name8-bromo-4-[(E)-3-chlorobut-2-enoxy]-2-methylquinoline
PubChem CID838423
Molecular FormulaC14H13BrClNO
Molecular Weight326.62 g/mol
Exact Mass324.99
IUPAC Name8-bromo-4-[(E)-3-chlorobut-2-enoxy]-2-methylquinoline
SMILESC/C(Cl)=C\COc1cc(C)nc2c(Br)cccc12
InChIInChI=1S/C14H13BrClNO/c1-9(16)6-7-18-13-8-10(2)17-14-11(13)4-3-5-12(14)15/h3-6,8H,7H2,1-2H3/b9-6+
InChIKeyHMRIXCDJNBCIKO-RMKNXTFCSA-N
XLogP4.83
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.62
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-[(E)-3-chlorobut-2-enoxy]-2-methylquinoline?
The IUPAC name of 8-bromo-4-[(E)-3-chlorobut-2-enoxy]-2-methylquinoline (CID 838423) is 8-bromo-4-[(E)-3-chlorobut-2-enoxy]-2-methylquinoline.
What is the SMILES notation for 8-bromo-4-[(E)-3-chlorobut-2-enoxy]-2-methylquinoline?
The canonical SMILES for 8-bromo-4-[(E)-3-chlorobut-2-enoxy]-2-methylquinoline is C/C(Cl)=C\COc1cc(C)nc2c(Br)cccc12.
What is the InChIKey of 8-bromo-4-[(E)-3-chlorobut-2-enoxy]-2-methylquinoline?
The InChIKey is HMRIXCDJNBCIKO-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H13BrClNO/c1-9(16)6-7-18-13-8-10(2)17-14-11(13)4-3-5-12(14)15/h3-6,8H,7H2,1-2H3/b9-6+.
What are the key properties of 8-bromo-4-[(E)-3-chlorobut-2-enoxy]-2-methylquinoline?
8-bromo-4-[(E)-3-chlorobut-2-enoxy]-2-methylquinoline has a molecular weight of 326.62 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-[(E)-3-chlorobut-2-enoxy]-2-methylquinoline is sourced from PubChem (CID 838423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).