2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one

C17H17BrO3 — CID 129261159

IUPAC2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)C(C)(Br)c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H17BrO3/c1-17(18,13-6-10-15(21-3)11-7-13)16(19)12-4-8-14(20-2)9-5-12/h4-11H,1-3H3
InChIKeyMGZZRCSFHUIMJC-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.20
Rot. Bonds5

About 2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one

2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one (PubChem CID 129261159) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one
PubChem CID129261159
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)C(C)(Br)c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H17BrO3/c1-17(18,13-6-10-15(21-3)11-7-13)16(19)12-4-8-14(20-2)9-5-12/h4-11H,1-3H3
InChIKeyMGZZRCSFHUIMJC-UHFFFAOYSA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanal
CID 121013341
1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;terephthalic acid
CID 22421309
2,2,2-triiodo-1-(4-methoxyphenyl)ethanone
CID 86080929
1-(4-methoxyphenyl)-2-methyl-2-(methylamino)propan-1-one
CID 19866956
(2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid
CID 66875563
1-(4-methoxyphenyl)-2-methyl-2-trimethylsilyloxypropan-1-one
CID 101490737
methyl 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 122488284
2-chloro-2-(4-methoxyphenyl)-3-oxo-3-phenylpropanoic acid
CID 175409188
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
1-(4-tert-butylphenyl)-2-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 175128821

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one?
The IUPAC name of 2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one (CID 129261159) is 2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one is COc1ccc(C(=O)C(C)(Br)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one?
The InChIKey is MGZZRCSFHUIMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-17(18,13-6-10-15(21-3)11-7-13)16(19)12-4-8-14(20-2)9-5-12/h4-11H,1-3H3.
What are the key properties of 2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one?
2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one has a molecular weight of 349.22 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 129261159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).