[2-(3,4-dimethylphenyl)-2-oxoethyl] furan-2-carboxylate

C15H14O4 — CID 882227

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] furan-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2ccco2)cc1C
InChIInChI=1S/C15H14O4/c1-10-5-6-12(8-11(10)2)13(16)9-19-15(17)14-4-3-7-18-14/h3-8H,9H2,1-2H3
InChIKeyUDTDGBOUZKNRIU-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.94
Rot. Bonds4

About [2-(3,4-dimethylphenyl)-2-oxoethyl] furan-2-carboxylate

[2-(3,4-dimethylphenyl)-2-oxoethyl] furan-2-carboxylate (PubChem CID 882227) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] furan-2-carboxylate
PubChem CID882227
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] furan-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2ccco2)cc1C
InChIInChI=1S/C15H14O4/c1-10-5-6-12(8-11(10)2)13(16)9-19-15(17)14-4-3-7-18-14/h3-8H,9H2,1-2H3
InChIKeyUDTDGBOUZKNRIU-UHFFFAOYSA-N
XLogP2.94
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] furan-2-carboxylate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] furan-2-carboxylate (CID 882227) is [2-(3,4-dimethylphenyl)-2-oxoethyl] furan-2-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] furan-2-carboxylate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] furan-2-carboxylate is Cc1ccc(C(=O)COC(=O)c2ccco2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] furan-2-carboxylate?
The InChIKey is UDTDGBOUZKNRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c1-10-5-6-12(8-11(10)2)13(16)9-19-15(17)14-4-3-7-18-14/h3-8H,9H2,1-2H3.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] furan-2-carboxylate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] furan-2-carboxylate has a molecular weight of 258.27 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] furan-2-carboxylate is sourced from PubChem (CID 882227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).