[2-(2,5-diethylphenyl)-2-oxoethyl] 3-bromo-4-methoxybenzoate

C20H21BrO4 — CID 7648041

IUPAC[2-(2,5-diethylphenyl)-2-oxoethyl] 3-bromo-4-methoxybenzoate
SMILESCCc1ccc(CC)c(C(=O)COC(=O)c2ccc(OC)c(Br)c2)c1
InChIInChI=1S/C20H21BrO4/c1-4-13-6-7-14(5-2)16(10-13)18(22)12-25-20(23)15-8-9-19(24-3)17(21)11-15/h6-11H,4-5,12H2,1-3H3
InChIKeyIWRDKULYYHJUSU-UHFFFAOYSA-N
MW405.29 g/mol
LogP4.62
Rot. Bonds7

About [2-(2,5-diethylphenyl)-2-oxoethyl] 3-bromo-4-methoxybenzoate

[2-(2,5-diethylphenyl)-2-oxoethyl] 3-bromo-4-methoxybenzoate (PubChem CID 7648041) has the molecular formula C20H21BrO4 and a molecular weight of 405.29 g/mol. Its IUPAC name is [2-(2,5-diethylphenyl)-2-oxoethyl] 3-bromo-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(2,5-diethylphenyl)-2-oxoethyl] 3-bromo-4-methoxybenzoate
PubChem CID7648041
Molecular FormulaC20H21BrO4
Molecular Weight405.29 g/mol
Exact Mass404.06
IUPAC Name[2-(2,5-diethylphenyl)-2-oxoethyl] 3-bromo-4-methoxybenzoate
SMILESCCc1ccc(CC)c(C(=O)COC(=O)c2ccc(OC)c(Br)c2)c1
InChIInChI=1S/C20H21BrO4/c1-4-13-6-7-14(5-2)16(10-13)18(22)12-25-20(23)15-8-9-19(24-3)17(21)11-15/h6-11H,4-5,12H2,1-3H3
InChIKeyIWRDKULYYHJUSU-UHFFFAOYSA-N
XLogP4.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(2,5-diethylphenyl)-2-oxoethyl] 3-bromo-4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate
CID 16525161
[2-(2,5-diethylphenyl)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013104
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-bromo-4-methoxybenzoate
CID 7647915
[2-(2,5-diethylphenyl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 42986055
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-bromo-4-methoxybenzoate
CID 7647895
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
1-(4-amino-3-bromophenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116582135
5-ethyl-2-methoxybenzoic acid
CID 20721149
[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875890
(4-cyanophenyl)methyl 3-bromo-4-methoxybenzoate
CID 8875657
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2537878
3-bromo-4-(4-ethyl-2-methoxyphenoxy)benzenecarbothioamide
CID 107664923

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-diethylphenyl)-2-oxoethyl] 3-bromo-4-methoxybenzoate?
The IUPAC name of [2-(2,5-diethylphenyl)-2-oxoethyl] 3-bromo-4-methoxybenzoate (CID 7648041) is [2-(2,5-diethylphenyl)-2-oxoethyl] 3-bromo-4-methoxybenzoate.
What is the SMILES notation for [2-(2,5-diethylphenyl)-2-oxoethyl] 3-bromo-4-methoxybenzoate?
The canonical SMILES for [2-(2,5-diethylphenyl)-2-oxoethyl] 3-bromo-4-methoxybenzoate is CCc1ccc(CC)c(C(=O)COC(=O)c2ccc(OC)c(Br)c2)c1.
What is the InChIKey of [2-(2,5-diethylphenyl)-2-oxoethyl] 3-bromo-4-methoxybenzoate?
The InChIKey is IWRDKULYYHJUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrO4/c1-4-13-6-7-14(5-2)16(10-13)18(22)12-25-20(23)15-8-9-19(24-3)17(21)11-15/h6-11H,4-5,12H2,1-3H3.
What are the key properties of [2-(2,5-diethylphenyl)-2-oxoethyl] 3-bromo-4-methoxybenzoate?
[2-(2,5-diethylphenyl)-2-oxoethyl] 3-bromo-4-methoxybenzoate has a molecular weight of 405.29 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-diethylphenyl)-2-oxoethyl] 3-bromo-4-methoxybenzoate is sourced from PubChem (CID 7648041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).