2-(3-bromophenyl)-1-(3-bromo-4-propoxyphenyl)ethanone

C17H16Br2O2 — CID 104657086

IUPAC2-(3-bromophenyl)-1-(3-bromo-4-propoxyphenyl)ethanone
SMILESCCCOc1ccc(C(=O)Cc2cccc(Br)c2)cc1Br
InChIInChI=1S/C17H16Br2O2/c1-2-8-21-17-7-6-13(11-15(17)19)16(20)10-12-4-3-5-14(18)9-12/h3-7,9,11H,2,8,10H2,1H3
InChIKeyJLOLRJQPJDYCKW-UHFFFAOYSA-N
MW412.12 g/mol
LogP5.43
Rot. Bonds6

About 2-(3-bromophenyl)-1-(3-bromo-4-propoxyphenyl)ethanone

2-(3-bromophenyl)-1-(3-bromo-4-propoxyphenyl)ethanone (PubChem CID 104657086) has the molecular formula C17H16Br2O2 and a molecular weight of 412.12 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-(3-bromo-4-propoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-(3-bromo-4-propoxyphenyl)ethanone
PubChem CID104657086
Molecular FormulaC17H16Br2O2
Molecular Weight412.12 g/mol
Exact Mass409.95
IUPAC Name2-(3-bromophenyl)-1-(3-bromo-4-propoxyphenyl)ethanone
SMILESCCCOc1ccc(C(=O)Cc2cccc(Br)c2)cc1Br
InChIInChI=1S/C17H16Br2O2/c1-2-8-21-17-7-6-13(11-15(17)19)16(20)10-12-4-3-5-14(18)9-12/h3-7,9,11H,2,8,10H2,1H3
InChIKeyJLOLRJQPJDYCKW-UHFFFAOYSA-N
XLogP5.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.12
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromophenyl)-1-(2-propoxyphenyl)ethanone
CID 104659158
1-(3-bromo-4-propoxyphenyl)-2-(2-fluorophenyl)ethanone
CID 104657056
2-(3-bromophenyl)-1-(4-chloro-3-methoxyphenyl)ethanone
CID 79700353
1-(3-bromo-4-propoxyphenyl)nonan-1-one
CID 104657071
2-(3-bromophenyl)-1-(4-ethylphenyl)ethanone
CID 60797716
1-(3-bromo-4-methoxyphenyl)-2-phenylethanone
CID 43339868
(3-bromo-4-propoxyphenyl)-(3,5-dichlorophenyl)methanone
CID 104656961
(3-bromo-2-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanone
CID 104657103
(4-bromo-3-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanone
CID 104657090
1-(3-bromo-4-phenylmethoxyphenyl)propan-1-one
CID 177405954
3-bromo-N-(4-bromophenyl)-4-propoxybenzamide
CID 17342672
(3-bromo-4-propoxyphenyl)-(3,5-difluorophenyl)methanone
CID 104656996

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-(3-bromo-4-propoxyphenyl)ethanone?
The IUPAC name of 2-(3-bromophenyl)-1-(3-bromo-4-propoxyphenyl)ethanone (CID 104657086) is 2-(3-bromophenyl)-1-(3-bromo-4-propoxyphenyl)ethanone.
What is the SMILES notation for 2-(3-bromophenyl)-1-(3-bromo-4-propoxyphenyl)ethanone?
The canonical SMILES for 2-(3-bromophenyl)-1-(3-bromo-4-propoxyphenyl)ethanone is CCCOc1ccc(C(=O)Cc2cccc(Br)c2)cc1Br.
What is the InChIKey of 2-(3-bromophenyl)-1-(3-bromo-4-propoxyphenyl)ethanone?
The InChIKey is JLOLRJQPJDYCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2O2/c1-2-8-21-17-7-6-13(11-15(17)19)16(20)10-12-4-3-5-14(18)9-12/h3-7,9,11H,2,8,10H2,1H3.
What are the key properties of 2-(3-bromophenyl)-1-(3-bromo-4-propoxyphenyl)ethanone?
2-(3-bromophenyl)-1-(3-bromo-4-propoxyphenyl)ethanone has a molecular weight of 412.12 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-(3-bromo-4-propoxyphenyl)ethanone is sourced from PubChem (CID 104657086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).