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

C15H15NO4 — CID 2338125

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] furan-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccco2)cc1C
InChIInChI=1S/C15H15NO4/c1-10-5-6-12(8-11(10)2)16-14(17)9-20-15(18)13-4-3-7-19-13/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyOMKCEEUSBRJWOY-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.69
Rot. Bonds4

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

[2-(3,4-dimethylanilino)-2-oxoethyl] furan-2-carboxylate (PubChem CID 2338125) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] furan-2-carboxylate
PubChem CID2338125
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] furan-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccco2)cc1C
InChIInChI=1S/C15H15NO4/c1-10-5-6-12(8-11(10)2)16-14(17)9-20-15(18)13-4-3-7-19-13/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyOMKCEEUSBRJWOY-UHFFFAOYSA-N
XLogP2.69
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] furan-2-carboxylate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] furan-2-carboxylate (CID 2338125) is [2-(3,4-dimethylanilino)-2-oxoethyl] furan-2-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] furan-2-carboxylate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] furan-2-carboxylate is Cc1ccc(NC(=O)COC(=O)c2ccco2)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] furan-2-carboxylate?
The InChIKey is OMKCEEUSBRJWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-10-5-6-12(8-11(10)2)16-14(17)9-20-15(18)13-4-3-7-19-13/h3-8H,9H2,1-2H3,(H,16,17).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] furan-2-carboxylate?
[2-(3,4-dimethylanilino)-2-oxoethyl] furan-2-carboxylate has a molecular weight of 273.29 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] furan-2-carboxylate is sourced from PubChem (CID 2338125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).