2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one

C17H16Br2O3 — CID 10895225

IUPAC2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)C(Br)C(Br)c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H16Br2O3/c1-21-13-7-3-11(4-8-13)15(18)16(19)17(20)12-5-9-14(22-2)10-6-12/h3-10,15-16H,1-2H3
InChIKeyDTAHPGMKUAKDKW-UHFFFAOYSA-N
MW428.12 g/mol
LogP4.79
Rot. Bonds6

About 2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one

2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one (PubChem CID 10895225) has the molecular formula C17H16Br2O3 and a molecular weight of 428.12 g/mol. Its IUPAC name is 2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one
PubChem CID10895225
Molecular FormulaC17H16Br2O3
Molecular Weight428.12 g/mol
Exact Mass425.95
IUPAC Name2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)C(Br)C(Br)c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H16Br2O3/c1-21-13-7-3-11(4-8-13)15(18)16(19)17(20)12-5-9-14(22-2)10-6-12/h3-10,15-16H,1-2H3
InChIKeyDTAHPGMKUAKDKW-UHFFFAOYSA-N
XLogP4.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.12
LogP ≤ 54.79
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

2,3-dibromo-1-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 3903581
(2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone
CID 40529587
(2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)propan-1-one
CID 100994728
(2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 102368188
2-bromo-1-(4-chlorophenyl)-2-(4-methoxyphenyl)ethanone
CID 59486536
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
(2S)-1,2-bis(4-methoxyphenyl)-3-methylbutan-1-one
CID 125480635
2-bromo-1-(4-methoxyphenyl)butan-1-one
CID 3156988
(2S,3R)-2-ethyl-1,3-bis(4-methoxyphenyl)pentan-1-one
CID 124640163
3-(4-bromophenyl)-2-(4-methoxyphenyl)-3-oxopropanal
CID 16742886
2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 11974529
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one?
The IUPAC name of 2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one (CID 10895225) is 2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one is COc1ccc(C(=O)C(Br)C(Br)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one?
The InChIKey is DTAHPGMKUAKDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2O3/c1-21-13-7-3-11(4-8-13)15(18)16(19)17(20)12-5-9-14(22-2)10-6-12/h3-10,15-16H,1-2H3.
What are the key properties of 2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one?
2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one has a molecular weight of 428.12 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 10895225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).