3-bromo-1-(4-methoxyphenyl)heptan-1-one

C14H19BrO2 — CID 22934236

IUPAC3-bromo-1-(4-methoxyphenyl)heptan-1-one
SMILESCCCCC(Br)CC(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H19BrO2/c1-3-4-5-12(15)10-14(16)11-6-8-13(17-2)9-7-11/h6-9,12H,3-5,10H2,1-2H3
InChIKeyYYACAXOCUOHZGC-UHFFFAOYSA-N
MW299.21 g/mol
LogP4.22
Rot. Bonds7

About 3-bromo-1-(4-methoxyphenyl)heptan-1-one

3-bromo-1-(4-methoxyphenyl)heptan-1-one (PubChem CID 22934236) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 3-bromo-1-(4-methoxyphenyl)heptan-1-one.

Molecular Properties

Compound Name3-bromo-1-(4-methoxyphenyl)heptan-1-one
PubChem CID22934236
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name3-bromo-1-(4-methoxyphenyl)heptan-1-one
SMILESCCCCC(Br)CC(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H19BrO2/c1-3-4-5-12(15)10-14(16)11-6-8-13(17-2)9-7-11/h6-9,12H,3-5,10H2,1-2H3
InChIKeyYYACAXOCUOHZGC-UHFFFAOYSA-N
XLogP4.22
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 ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-1-(4-methoxyphenyl)undecan-1-one
CID 22934232
(3S)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)heptan-1-one
CID 101470095
2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952
3-bromo-1-(4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 22934308
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
1-(2-bromohexyl)-4-methoxybenzene
CID 63543278
1-(4-methoxybenzoyl)peroxypentyl 4-methoxybenzenecarboperoxoate
CID 173266577
butyl 3-bromo-4-(4-methoxyphenyl)-4-oxobutanoate
CID 25140764
3-butoxy-1-(4-methoxyphenyl)propan-1-one
CID 115002247
(4-methoxyphenyl) 2-methylhexanoate
CID 174280566
1-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 162084347

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-methoxyphenyl)heptan-1-one?
The IUPAC name of 3-bromo-1-(4-methoxyphenyl)heptan-1-one (CID 22934236) is 3-bromo-1-(4-methoxyphenyl)heptan-1-one.
What is the SMILES notation for 3-bromo-1-(4-methoxyphenyl)heptan-1-one?
The canonical SMILES for 3-bromo-1-(4-methoxyphenyl)heptan-1-one is CCCCC(Br)CC(=O)c1ccc(OC)cc1.
What is the InChIKey of 3-bromo-1-(4-methoxyphenyl)heptan-1-one?
The InChIKey is YYACAXOCUOHZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-3-4-5-12(15)10-14(16)11-6-8-13(17-2)9-7-11/h6-9,12H,3-5,10H2,1-2H3.
What are the key properties of 3-bromo-1-(4-methoxyphenyl)heptan-1-one?
3-bromo-1-(4-methoxyphenyl)heptan-1-one has a molecular weight of 299.21 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-methoxyphenyl)heptan-1-one is sourced from PubChem (CID 22934236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).