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

C16H17NO4 — CID 2584862

IUPAC[2-(2-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccccc2C)c(C)o1
InChIInChI=1S/C16H17NO4/c1-10-6-4-5-7-14(10)17-15(18)9-20-16(19)13-8-11(2)21-12(13)3/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyZEJPAWYIHAASIV-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.00
Rot. Bonds4

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

[2-(2-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (PubChem CID 2584862) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
PubChem CID2584862
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccccc2C)c(C)o1
InChIInChI=1S/C16H17NO4/c1-10-6-4-5-7-14(10)17-15(18)9-20-16(19)13-8-11(2)21-12(13)3/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyZEJPAWYIHAASIV-UHFFFAOYSA-N
XLogP3.00
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (CID 2584862) is [2-(2-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2ccccc2C)c(C)o1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The InChIKey is ZEJPAWYIHAASIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10-6-4-5-7-14(10)17-15(18)9-20-16(19)13-8-11(2)21-12(13)3/h4-8H,9H2,1-3H3,(H,17,18).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
[2-(2-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 2584862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).