1-(2-bromo-5-methoxyphenyl)octan-4-one

C15H21BrO2 — CID 11255432

IUPAC1-(2-bromo-5-methoxyphenyl)octan-4-one
SMILESCCCCC(=O)CCCc1cc(OC)ccc1Br
InChIInChI=1S/C15H21BrO2/c1-3-4-7-13(17)8-5-6-12-11-14(18-2)9-10-15(12)16/h9-11H,3-8H2,1-2H3
InChIKeyJVUAGJQAFSBBER-UHFFFAOYSA-N
MW313.24 g/mol
LogP4.54
Rot. Bonds8

About 1-(2-bromo-5-methoxyphenyl)octan-4-one

1-(2-bromo-5-methoxyphenyl)octan-4-one (PubChem CID 11255432) has the molecular formula C15H21BrO2 and a molecular weight of 313.24 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenyl)octan-4-one.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)octan-4-one
PubChem CID11255432
Molecular FormulaC15H21BrO2
Molecular Weight313.24 g/mol
Exact Mass312.07
IUPAC Name1-(2-bromo-5-methoxyphenyl)octan-4-one
SMILESCCCCC(=O)CCCc1cc(OC)ccc1Br
InChIInChI=1S/C15H21BrO2/c1-3-4-7-13(17)8-5-6-12-11-14(18-2)9-10-15(12)16/h9-11H,3-8H2,1-2H3
InChIKeyJVUAGJQAFSBBER-UHFFFAOYSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)octan-4-one?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)octan-4-one (CID 11255432) is 1-(2-bromo-5-methoxyphenyl)octan-4-one.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)octan-4-one?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)octan-4-one is CCCCC(=O)CCCc1cc(OC)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)octan-4-one?
The InChIKey is JVUAGJQAFSBBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2/c1-3-4-7-13(17)8-5-6-12-11-14(18-2)9-10-15(12)16/h9-11H,3-8H2,1-2H3.
What are the key properties of 1-(2-bromo-5-methoxyphenyl)octan-4-one?
1-(2-bromo-5-methoxyphenyl)octan-4-one has a molecular weight of 313.24 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methoxyphenyl)octan-4-one is sourced from PubChem (CID 11255432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).