[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate

C18H17BrO4 — CID 16525161

IUPAC[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCC(=O)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C18H17BrO4/c1-3-12-4-6-13(7-5-12)18(21)23-11-16(20)14-8-9-17(22-2)15(19)10-14/h4-10H,3,11H2,1-2H3
InChIKeyPCXXBEXFWXNSHO-UHFFFAOYSA-N
MW377.23 g/mol
LogP4.06
Rot. Bonds6

About [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate

[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate (PubChem CID 16525161) has the molecular formula C18H17BrO4 and a molecular weight of 377.23 g/mol. Its IUPAC name is [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate
PubChem CID16525161
Molecular FormulaC18H17BrO4
Molecular Weight377.23 g/mol
Exact Mass376.03
IUPAC Name[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCC(=O)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C18H17BrO4/c1-3-12-4-6-13(7-5-12)18(21)23-11-16(20)14-8-9-17(22-2)15(19)10-14/h4-10H,3,11H2,1-2H3
InChIKeyPCXXBEXFWXNSHO-UHFFFAOYSA-N
XLogP4.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 54.06
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-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2537878
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-bromo-4-methoxybenzoate
CID 7647915
[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate
CID 874966
[2-(4-ethylphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 902766
1-(4-amino-3-bromophenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116582135
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229
1-(3-bromo-4-methoxyphenyl)-2-(2-methoxyethoxy)ethanone
CID 43799010
[2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 902784
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate?
The IUPAC name of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate (CID 16525161) is [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate.
What is the SMILES notation for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate?
The canonical SMILES for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate is CCc1ccc(C(=O)OCC(=O)c2ccc(OC)c(Br)c2)cc1.
What is the InChIKey of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate?
The InChIKey is PCXXBEXFWXNSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO4/c1-3-12-4-6-13(7-5-12)18(21)23-11-16(20)14-8-9-17(22-2)15(19)10-14/h4-10H,3,11H2,1-2H3.
What are the key properties of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate?
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate has a molecular weight of 377.23 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate is sourced from PubChem (CID 16525161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).