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

C17H19NO4 — CID 2434456

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2cc(C)oc2C)c1
InChIInChI=1S/C17H19NO4/c1-10-5-11(2)7-14(6-10)18-16(19)9-21-17(20)15-8-12(3)22-13(15)4/h5-8H,9H2,1-4H3,(H,18,19)
InChIKeyCZYUVTKYPRYQQE-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.31
Rot. Bonds4

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

[2-(3,5-dimethylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (PubChem CID 2434456) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
PubChem CID2434456
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2cc(C)oc2C)c1
InChIInChI=1S/C17H19NO4/c1-10-5-11(2)7-14(6-10)18-16(19)9-21-17(20)15-8-12(3)22-13(15)4/h5-8H,9H2,1-4H3,(H,18,19)
InChIKeyCZYUVTKYPRYQQE-UHFFFAOYSA-N
XLogP3.31
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (CID 2434456) is [2-(3,5-dimethylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is Cc1cc(C)cc(NC(=O)COC(=O)c2cc(C)oc2C)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The InChIKey is CZYUVTKYPRYQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-10-5-11(2)7-14(6-10)18-16(19)9-21-17(20)15-8-12(3)22-13(15)4/h5-8H,9H2,1-4H3,(H,18,19).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 2434456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).