1-(2-bromo-4-methoxyphenyl)-2-phenylbutan-1-one

C17H17BrO2 — CID 60787106

IUPAC1-(2-bromo-4-methoxyphenyl)-2-phenylbutan-1-one
SMILESCCC(C(=O)c1ccc(OC)cc1Br)c1ccccc1
InChIInChI=1S/C17H17BrO2/c1-3-14(12-7-5-4-6-8-12)17(19)15-10-9-13(20-2)11-16(15)18/h4-11,14H,3H2,1-2H3
InChIKeyTXTVXQUHCOVNSS-UHFFFAOYSA-N
MW333.23 g/mol
LogP4.83
Rot. Bonds5

About 1-(2-bromo-4-methoxyphenyl)-2-phenylbutan-1-one

1-(2-bromo-4-methoxyphenyl)-2-phenylbutan-1-one (PubChem CID 60787106) has the molecular formula C17H17BrO2 and a molecular weight of 333.23 g/mol. Its IUPAC name is 1-(2-bromo-4-methoxyphenyl)-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-(2-bromo-4-methoxyphenyl)-2-phenylbutan-1-one
PubChem CID60787106
Molecular FormulaC17H17BrO2
Molecular Weight333.23 g/mol
Exact Mass332.04
IUPAC Name1-(2-bromo-4-methoxyphenyl)-2-phenylbutan-1-one
SMILESCCC(C(=O)c1ccc(OC)cc1Br)c1ccccc1
InChIInChI=1S/C17H17BrO2/c1-3-14(12-7-5-4-6-8-12)17(19)15-10-9-13(20-2)11-16(15)18/h4-11,14H,3H2,1-2H3
InChIKeyTXTVXQUHCOVNSS-UHFFFAOYSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-5-methoxyphenyl)-2-phenylbutan-1-one
CID 146009638
(2S)-2-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 93090141
3-bromo-4-(2-bromo-4-methoxyphenyl)-4-oxobutanoic acid
CID 79786478
3-(2-bromo-4-methoxyphenoxy)-2-phenylpropanoic acid
CID 104708587
N-(3,5-dimethoxyphenyl)-2-phenylbutanamide
CID 2924276
1-(2-ethoxyphenyl)-2-phenylbutan-1-one
CID 114971123
(2-bromo-4-methoxyphenyl)-(2-methylsulfanylphenyl)methanone
CID 79214245
(2R)-2-amino-1-(2,4-dimethoxyphenyl)-2-phenylethanone
CID 104890975
(2R)-2-amino-1-(4-methoxy-2-methylphenyl)-2-phenylethanone
CID 104891125
ethyl 2-bromo-4-methoxybenzoate
CID 46311272
1-(2-bromo-4-methoxyphenyl)ethanone;1-(2-bromo-4-phenylphenyl)ethanone
CID 70275745
1-(2-chloro-5-methylphenyl)-2-phenylbutan-1-one
CID 146009774

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methoxyphenyl)-2-phenylbutan-1-one?
The IUPAC name of 1-(2-bromo-4-methoxyphenyl)-2-phenylbutan-1-one (CID 60787106) is 1-(2-bromo-4-methoxyphenyl)-2-phenylbutan-1-one.
What is the SMILES notation for 1-(2-bromo-4-methoxyphenyl)-2-phenylbutan-1-one?
The canonical SMILES for 1-(2-bromo-4-methoxyphenyl)-2-phenylbutan-1-one is CCC(C(=O)c1ccc(OC)cc1Br)c1ccccc1.
What is the InChIKey of 1-(2-bromo-4-methoxyphenyl)-2-phenylbutan-1-one?
The InChIKey is TXTVXQUHCOVNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO2/c1-3-14(12-7-5-4-6-8-12)17(19)15-10-9-13(20-2)11-16(15)18/h4-11,14H,3H2,1-2H3.
What are the key properties of 1-(2-bromo-4-methoxyphenyl)-2-phenylbutan-1-one?
1-(2-bromo-4-methoxyphenyl)-2-phenylbutan-1-one has a molecular weight of 333.23 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methoxyphenyl)-2-phenylbutan-1-one is sourced from PubChem (CID 60787106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).