1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one

C17H17BrO3 — CID 60864985

IUPAC1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
SMILESCOc1ccc(CC(=O)Cc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C17H17BrO3/c1-20-16-8-5-13(11-17(16)21-2)10-15(19)9-12-3-6-14(18)7-4-12/h3-8,11H,9-10H2,1-2H3
InChIKeyYRMMCLDVPAJBCV-UHFFFAOYSA-N
MW349.22 g/mol
LogP3.82
Rot. Bonds6

About 1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one

1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one (PubChem CID 60864985) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
PubChem CID60864985
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
SMILESCOc1ccc(CC(=O)Cc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C17H17BrO3/c1-20-16-8-5-13(11-17(16)21-2)10-15(19)9-12-3-6-14(18)7-4-12/h3-8,11H,9-10H2,1-2H3
InChIKeyYRMMCLDVPAJBCV-UHFFFAOYSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylacetamide
CID 9416450
2-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)acetamide
CID 2682877
1-(4-bromophenyl)-3-(3-methoxyphenyl)propan-2-one
CID 55090408
1-(5-bromo-2-methoxyphenyl)-3-(3,4-dimethylphenyl)propan-2-one
CID 63410576
1-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 39433553
1-(3,4-dimethoxyphenyl)heptan-2-one
CID 61056663
1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454
N-[2-[[2-(4-bromophenyl)acetyl]amino]ethyl]-3,4-dimethoxybenzamide
CID 108935130
2-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)propan-2-yl]acetamide
CID 113091536
1-(3-bromo-4-methoxyphenyl)-3-(4-bromophenyl)sulfanylpropan-2-one
CID 66057058
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
2-(4-bromophenyl)-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 43626572

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one?
The IUPAC name of 1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one (CID 60864985) is 1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one is COc1ccc(CC(=O)Cc2ccc(Br)cc2)cc1OC.
What is the InChIKey of 1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one?
The InChIKey is YRMMCLDVPAJBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-20-16-8-5-13(11-17(16)21-2)10-15(19)9-12-3-6-14(18)7-4-12/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one?
1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one has a molecular weight of 349.22 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one is sourced from PubChem (CID 60864985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).