[5-bromo-2-chloro-4-(trideuteriomethoxy)phenyl]-(4-ethylphenyl)methanone

C16H14BrClO2 — CID 59235319

IUPAC[5-bromo-2-chloro-4-(trideuteriomethoxy)phenyl]-(4-ethylphenyl)methanone
SMILES[2H]C([2H])([2H])Oc1cc(Cl)c(C(=O)c2ccc(CC)cc2)cc1Br
InChIInChI=1S/C16H14BrClO2/c1-3-10-4-6-11(7-5-10)16(19)12-8-13(17)15(20-2)9-14(12)18/h4-9H,3H2,1-2H3/i2D3
InChIKeyNPJXVCYTYCBEFE-BMSJAHLVSA-N
MW356.66 g/mol
LogP4.90
Rot. Bonds5

About [5-bromo-2-chloro-4-(trideuteriomethoxy)phenyl]-(4-ethylphenyl)methanone

[5-bromo-2-chloro-4-(trideuteriomethoxy)phenyl]-(4-ethylphenyl)methanone (PubChem CID 59235319) has the molecular formula C16H14BrClO2 and a molecular weight of 356.66 g/mol. Its IUPAC name is [5-bromo-2-chloro-4-(trideuteriomethoxy)phenyl]-(4-ethylphenyl)methanone.

Molecular Properties

Compound Name[5-bromo-2-chloro-4-(trideuteriomethoxy)phenyl]-(4-ethylphenyl)methanone
PubChem CID59235319
Molecular FormulaC16H14BrClO2
Molecular Weight356.66 g/mol
Exact Mass355.01
IUPAC Name[5-bromo-2-chloro-4-(trideuteriomethoxy)phenyl]-(4-ethylphenyl)methanone
SMILES[2H]C([2H])([2H])Oc1cc(Cl)c(C(=O)c2ccc(CC)cc2)cc1Br
InChIInChI=1S/C16H14BrClO2/c1-3-10-4-6-11(7-5-10)16(19)12-8-13(17)15(20-2)9-14(12)18/h4-9H,3H2,1-2H3/i2D3
InChIKeyNPJXVCYTYCBEFE-BMSJAHLVSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.66
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-amino-5-chlorophenyl)-(4-ethylphenyl)methanone
CID 59654986
(3-bromo-4-chlorophenyl)-(2,5-dichloro-4-methoxyphenyl)methanone
CID 107998395
(2-bromo-5-iodophenyl)-(4-ethylphenyl)methanone
CID 58385804
(3-bromo-4-propoxyphenyl)-(2,5-dichlorophenyl)methanone
CID 104656991
(3-bromo-4-fluorophenyl)-(2-chloro-4,5-dimethoxyphenyl)methanone
CID 107949762
(5-bromo-2-methylphenyl)-(4-ethylphenyl)methanone
CID 65306723
2-amino-1-(5-bromo-2-chloro-4-methoxyphenyl)ethanone
CID 84714845
(4-aminophenyl)-(2-chloro-4,5-diethoxyphenyl)methanone
CID 82268169
(4-bromo-2,5-dimethoxyphenyl)-(3,4-dichlorophenyl)methanone
CID 105056345
(2-bromo-5-iodo-4-methylsulfanylphenyl)-(4-ethylphenyl)methanone
CID 69261943
(3,5-dichlorophenyl)-(4-ethylphenyl)methanone
CID 24723207
(2,5-dimethylthiophen-3-yl)-(4-ethylphenyl)methanone
CID 43161390

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-chloro-4-(trideuteriomethoxy)phenyl]-(4-ethylphenyl)methanone?
The IUPAC name of [5-bromo-2-chloro-4-(trideuteriomethoxy)phenyl]-(4-ethylphenyl)methanone (CID 59235319) is [5-bromo-2-chloro-4-(trideuteriomethoxy)phenyl]-(4-ethylphenyl)methanone.
What is the SMILES notation for [5-bromo-2-chloro-4-(trideuteriomethoxy)phenyl]-(4-ethylphenyl)methanone?
The canonical SMILES for [5-bromo-2-chloro-4-(trideuteriomethoxy)phenyl]-(4-ethylphenyl)methanone is [2H]C([2H])([2H])Oc1cc(Cl)c(C(=O)c2ccc(CC)cc2)cc1Br.
What is the InChIKey of [5-bromo-2-chloro-4-(trideuteriomethoxy)phenyl]-(4-ethylphenyl)methanone?
The InChIKey is NPJXVCYTYCBEFE-BMSJAHLVSA-N. The full InChI is InChI=1S/C16H14BrClO2/c1-3-10-4-6-11(7-5-10)16(19)12-8-13(17)15(20-2)9-14(12)18/h4-9H,3H2,1-2H3/i2D3.
What are the key properties of [5-bromo-2-chloro-4-(trideuteriomethoxy)phenyl]-(4-ethylphenyl)methanone?
[5-bromo-2-chloro-4-(trideuteriomethoxy)phenyl]-(4-ethylphenyl)methanone has a molecular weight of 356.66 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-chloro-4-(trideuteriomethoxy)phenyl]-(4-ethylphenyl)methanone is sourced from PubChem (CID 59235319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).