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

C18H18Br2O4 — CID 3903581

IUPAC2,3-dibromo-1-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(Br)C(Br)C(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C18H18Br2O4/c1-22-13-7-4-11(5-8-13)16(19)17(20)18(21)12-6-9-14(23-2)15(10-12)24-3/h4-10,16-17H,1-3H3
InChIKeyRAMYPUBFSIHMBK-UHFFFAOYSA-N
MW458.15 g/mol
LogP4.79
Rot. Bonds7

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

2,3-dibromo-1-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one (PubChem CID 3903581) has the molecular formula C18H18Br2O4 and a molecular weight of 458.15 g/mol. Its IUPAC name is 2,3-dibromo-1-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name2,3-dibromo-1-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
PubChem CID3903581
Molecular FormulaC18H18Br2O4
Molecular Weight458.15 g/mol
Exact Mass455.96
IUPAC Name2,3-dibromo-1-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(Br)C(Br)C(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C18H18Br2O4/c1-22-13-7-4-11(5-8-13)16(19)17(20)18(21)12-6-9-14(23-2)15(10-12)24-3/h4-10,16-17H,1-3H3
InChIKeyRAMYPUBFSIHMBK-UHFFFAOYSA-N
XLogP4.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.15
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one
CID 10895225
2-bromo-1-(3,4-dimethoxyphenyl)-2-methoxyethanone
CID 19388505
2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone
CID 57154420
3,4-dimethoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 831207
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
2,3-dibromo-3-(5-bromo-2-methoxyphenyl)-1-(4-bromophenyl)propan-1-one
CID 16659295
(2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone
CID 40529587
(2S)-2-bromo-1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethanone
CID 99647138
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 19421512
2,3-dibromo-1-(4-bromo-2-methoxyphenyl)-3-(4-bromophenyl)propan-1-one
CID 171366397
(E)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 67731475

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-1-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 2,3-dibromo-1-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one (CID 3903581) is 2,3-dibromo-1-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 2,3-dibromo-1-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 2,3-dibromo-1-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one is COc1ccc(C(Br)C(Br)C(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2,3-dibromo-1-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is RAMYPUBFSIHMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2O4/c1-22-13-7-4-11(5-8-13)16(19)17(20)18(21)12-6-9-14(23-2)15(10-12)24-3/h4-10,16-17H,1-3H3.
What are the key properties of 2,3-dibromo-1-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one?
2,3-dibromo-1-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 458.15 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-1-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 3903581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).