[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-bromo-4-methoxybenzoate

C19H19BrO4 — CID 7647915

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2cc(C)c(C)cc2C)cc1Br
InChIInChI=1S/C19H19BrO4/c1-11-7-13(3)15(8-12(11)2)17(21)10-24-19(22)14-5-6-18(23-4)16(20)9-14/h5-9H,10H2,1-4H3
InChIKeyLNLWEEUYPKWRSN-UHFFFAOYSA-N
MW391.26 g/mol
LogP4.42
Rot. Bonds5

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-bromo-4-methoxybenzoate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-bromo-4-methoxybenzoate (PubChem CID 7647915) has the molecular formula C19H19BrO4 and a molecular weight of 391.26 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-bromo-4-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-bromo-4-methoxybenzoate
PubChem CID7647915
Molecular FormulaC19H19BrO4
Molecular Weight391.26 g/mol
Exact Mass390.05
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2cc(C)c(C)cc2C)cc1Br
InChIInChI=1S/C19H19BrO4/c1-11-7-13(3)15(8-12(11)2)17(21)10-24-19(22)14-5-6-18(23-4)16(20)9-14/h5-9H,10H2,1-4H3
InChIKeyLNLWEEUYPKWRSN-UHFFFAOYSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,5-diethylphenyl)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 7648041
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate
CID 16525161
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methoxybenzoate
CID 16522195
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-hydroxybenzoate
CID 2624699
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 16512574
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,4,5-trimethoxybenzoate
CID 2699804
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706658
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] quinoxaline-6-carboxylate
CID 7676596
[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875890
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-nitrobenzoate
CID 2488807
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-bromo-4-methoxybenzoate
CID 8876068

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-bromo-4-methoxybenzoate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-bromo-4-methoxybenzoate (CID 7647915) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-bromo-4-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-bromo-4-methoxybenzoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-bromo-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)c2cc(C)c(C)cc2C)cc1Br.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-bromo-4-methoxybenzoate?
The InChIKey is LNLWEEUYPKWRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO4/c1-11-7-13(3)15(8-12(11)2)17(21)10-24-19(22)14-5-6-18(23-4)16(20)9-14/h5-9H,10H2,1-4H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-bromo-4-methoxybenzoate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-bromo-4-methoxybenzoate has a molecular weight of 391.26 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-bromo-4-methoxybenzoate is sourced from PubChem (CID 7647915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).