[2-(4-bromophenyl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

C15H13BrO4 — CID 2584960

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)c2ccc(Br)cc2)c(C)o1
InChIInChI=1S/C15H13BrO4/c1-9-7-13(10(2)20-9)15(18)19-8-14(17)11-3-5-12(16)6-4-11/h3-7H,8H2,1-2H3
InChIKeySFMVZMNZOAFGMN-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.70
Rot. Bonds4

About [2-(4-bromophenyl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (PubChem CID 2584960) has the molecular formula C15H13BrO4 and a molecular weight of 337.17 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
PubChem CID2584960
Molecular FormulaC15H13BrO4
Molecular Weight337.17 g/mol
Exact Mass336.00
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)c2ccc(Br)cc2)c(C)o1
InChIInChI=1S/C15H13BrO4/c1-9-7-13(10(2)20-9)15(18)19-8-14(17)11-3-5-12(16)6-4-11/h3-7H,8H2,1-2H3
InChIKeySFMVZMNZOAFGMN-UHFFFAOYSA-N
XLogP3.70
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 8860445
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 9460448
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 32755600
[2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-2-methylbenzoate
CID 4675780
bis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate
CID 3112620
bis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate
CID 2728564
[2-(4-bromophenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 7442136
[2-(1-benzofuran-2-yl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 8861643
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 16531522
N'-(4-bromobenzoyl)-2,5-dimethylfuran-3-carbohydrazide
CID 2715709
[2-(4-bromophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 5114690
[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7365642

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (CID 2584960) is [2-(4-bromophenyl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)OCC(=O)c2ccc(Br)cc2)c(C)o1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The InChIKey is SFMVZMNZOAFGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO4/c1-9-7-13(10(2)20-9)15(18)19-8-14(17)11-3-5-12(16)6-4-11/h3-7H,8H2,1-2H3.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate has a molecular weight of 337.17 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 2584960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).