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

C14H19BrO2 — CID 65325757

IUPAC1-(2-bromo-5-methoxyphenyl)heptan-4-one
SMILESCCCC(=O)CCCc1cc(OC)ccc1Br
InChIInChI=1S/C14H19BrO2/c1-3-5-12(16)7-4-6-11-10-13(17-2)8-9-14(11)15/h8-10H,3-7H2,1-2H3
InChIKeyGUXMPRDBHVUHPM-UHFFFAOYSA-N
MW299.21 g/mol
LogP4.15
Rot. Bonds7

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

1-(2-bromo-5-methoxyphenyl)heptan-4-one (PubChem CID 65325757) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenyl)heptan-4-one.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)heptan-4-one
PubChem CID65325757
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name1-(2-bromo-5-methoxyphenyl)heptan-4-one
SMILESCCCC(=O)CCCc1cc(OC)ccc1Br
InChIInChI=1S/C14H19BrO2/c1-3-5-12(16)7-4-6-11-10-13(17-2)8-9-14(11)15/h8-10H,3-7H2,1-2H3
InChIKeyGUXMPRDBHVUHPM-UHFFFAOYSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(2-bromo-5-methoxyphenyl)heptan-4-one with MolForge

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

Launch Full Analysis

Related Compounds

1-(2-bromo-5-methoxyphenyl)octan-4-one
CID 11255432
1-(2-bromo-5-methoxyphenyl)pentan-2-one
CID 65327573
methyl 4-(2-bromo-5-methoxyphenyl)butanoate
CID 134844592
4-(2-bromo-5-methoxyphenyl)-1-cyclopropylbutan-1-one
CID 65325759
ethyl 3-(2-bromo-5-methoxyphenyl)propanoate
CID 15662339
1-(3-methoxyphenyl)heptan-4-one
CID 64502649
N-[(2-butyl-5-methoxyphenyl)methyl]butanamide
CID 71107303
2-(2-bromo-5-methoxyphenyl)ethanol
CID 10489678
1,2-dibutyl-4-methoxybenzene
CID 153315966
3-(2-bromo-5-methoxyphenyl)-1-phenylpropan-1-one
CID 11392992
N-[2-(2-bromo-5-methoxyphenyl)ethyl]acetamide
CID 12626088
1-(2-butyl-4-methoxyphenyl)ethanone
CID 67001427

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)heptan-4-one?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)heptan-4-one (CID 65325757) is 1-(2-bromo-5-methoxyphenyl)heptan-4-one.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)heptan-4-one?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)heptan-4-one is CCCC(=O)CCCc1cc(OC)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)heptan-4-one?
The InChIKey is GUXMPRDBHVUHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-3-5-12(16)7-4-6-11-10-13(17-2)8-9-14(11)15/h8-10H,3-7H2,1-2H3.
What are the key properties of 1-(2-bromo-5-methoxyphenyl)heptan-4-one?
1-(2-bromo-5-methoxyphenyl)heptan-4-one has a molecular weight of 299.21 g/mol, XLogP of 4.15, 7 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)heptan-4-one is sourced from PubChem (CID 65325757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).