[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-formylbenzoate

C15H13NO5 — CID 2494830

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1
InChIInChI=1S/C15H13NO5/c17-9-11-3-5-12(6-4-11)15(19)21-10-14(18)16-8-13-2-1-7-20-13/h1-7,9H,8,10H2,(H,16,18)
InChIKeyDELPLTZHIGRHMW-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.57
Rot. Bonds6

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-formylbenzoate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-formylbenzoate (PubChem CID 2494830) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-formylbenzoate
PubChem CID2494830
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1
InChIInChI=1S/C15H13NO5/c17-9-11-3-5-12(6-4-11)15(19)21-10-14(18)16-8-13-2-1-7-20-13/h1-7,9H,8,10H2,(H,16,18)
InChIKeyDELPLTZHIGRHMW-UHFFFAOYSA-N
XLogP1.57
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-formylbenzoate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-formylbenzoate (CID 2494830) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-formylbenzoate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-formylbenzoate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-formylbenzoate is O=Cc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-formylbenzoate?
The InChIKey is DELPLTZHIGRHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c17-9-11-3-5-12(6-4-11)15(19)21-10-14(18)16-8-13-2-1-7-20-13/h1-7,9H,8,10H2,(H,16,18).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-formylbenzoate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-formylbenzoate has a molecular weight of 287.27 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-formylbenzoate is sourced from PubChem (CID 2494830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).