(2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone

C16H15BrO3 — CID 40529587

IUPAC(2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)[C@@H](Br)c2ccc(OC)cc2)cc1
InChIInChI=1S/C16H15BrO3/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10,15H,1-2H3/t15-/m0/s1
InChIKeyBJCIJTYQFAOPCE-HNNXBMFYSA-N
MW335.20 g/mol
LogP4.02
Rot. Bonds5

About (2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone

(2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone (PubChem CID 40529587) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is (2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name(2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone
PubChem CID40529587
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Name(2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)[C@@H](Br)c2ccc(OC)cc2)cc1
InChIInChI=1S/C16H15BrO3/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10,15H,1-2H3/t15-/m0/s1
InChIKeyBJCIJTYQFAOPCE-HNNXBMFYSA-N
XLogP4.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.02
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-bromo-1-(4-chlorophenyl)-2-(4-methoxyphenyl)ethanone
CID 59486536
2-bromo-2-(4-methoxyphenyl)-1-pyridin-4-ylethanone;hydrobromide
CID 18510988
4-[1-bromo-2-(4-methoxyphenyl)-2-oxoethyl]benzenesulfonamide
CID 18756147
2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one
CID 10895225
methyl 2-bromo-2-(4-methoxyphenyl)acetate
CID 10753737
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
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
(2S)-1-(4-methoxyphenyl)-2-(methylamino)propan-1-one
CID 51371469
(2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 102368188

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone?
The IUPAC name of (2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone (CID 40529587) is (2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone.
What is the SMILES notation for (2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone?
The canonical SMILES for (2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone is COc1ccc(C(=O)[C@@H](Br)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone?
The InChIKey is BJCIJTYQFAOPCE-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15BrO3/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10,15H,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone?
(2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone has a molecular weight of 335.20 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone is sourced from PubChem (CID 40529587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).