1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one

C14H19BrO2 — CID 114970106

IUPAC1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one
SMILESCOc1ccc(C(=O)CCC(C)(C)C)cc1Br
InChIInChI=1S/C14H19BrO2/c1-14(2,3)8-7-12(16)10-5-6-13(17-4)11(15)9-10/h5-6,9H,7-8H2,1-4H3
InChIKeySKTJZFDAYKDPLD-UHFFFAOYSA-N
MW299.21 g/mol
LogP4.47
Rot. Bonds4

About 1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one

1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one (PubChem CID 114970106) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one
PubChem CID114970106
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one
SMILESCOc1ccc(C(=O)CCC(C)(C)C)cc1Br
InChIInChI=1S/C14H19BrO2/c1-14(2,3)8-7-12(16)10-5-6-13(17-4)11(15)9-10/h5-6,9H,7-8H2,1-4H3
InChIKeySKTJZFDAYKDPLD-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-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-(3-bromo-4-methoxyphenyl)pentan-1-one
CID 43161744
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
4-(3-bromo-4-methoxyphenyl)-N-methyl-4-oxobutanamide
CID 94311085
1-(3-bromo-4-methoxyphenyl)-2-phenylethanone
CID 43339868
1-(3-bromo-4-methoxyphenyl)-4-methylsulfonylbutan-1-one
CID 114965163
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161769
1-(3-bromo-4-methoxyphenyl)-2-(2-methoxyethoxy)ethanone
CID 43799010
1-(4-amino-3-bromophenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116582135
1-[3-bromo-4-(2-methoxyethoxy)phenyl]-3,3-dimethylbutan-1-one
CID 113438033
5-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 55155396
2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]propanedinitrile
CID 82124504

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one (CID 114970106) is 1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one is COc1ccc(C(=O)CCC(C)(C)C)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one?
The InChIKey is SKTJZFDAYKDPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-14(2,3)8-7-12(16)10-5-6-13(17-4)11(15)9-10/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one?
1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one has a molecular weight of 299.21 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one is sourced from PubChem (CID 114970106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).