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

C16H14N2O6 — CID 2504373

IUPAC[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCC(=O)NC(=O)NCc2ccco2)cc1
InChIInChI=1S/C16H14N2O6/c19-9-11-3-5-12(6-4-11)15(21)24-10-14(20)18-16(22)17-8-13-2-1-7-23-13/h1-7,9H,8,10H2,(H2,17,18,20,22)
InChIKeySJQXVFAPICYFML-UHFFFAOYSA-N
MW330.30 g/mol
LogP1.27
Rot. Bonds6

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

[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate (PubChem CID 2504373) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate
PubChem CID2504373
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCC(=O)NC(=O)NCc2ccco2)cc1
InChIInChI=1S/C16H14N2O6/c19-9-11-3-5-12(6-4-11)15(21)24-10-14(20)18-16(22)17-8-13-2-1-7-23-13/h1-7,9H,8,10H2,(H2,17,18,20,22)
InChIKeySJQXVFAPICYFML-UHFFFAOYSA-N
XLogP1.27
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 9116888
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2631789
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 7949805
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] furan-2-carboxylate
CID 2631632
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413781
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16526023
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2488908
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 30156719
butyl 4-[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethoxy]benzoate
CID 7984445
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2714972
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate
CID 2504422
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 7556770

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate?
The IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate (CID 2504373) is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate.
What is the SMILES notation for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate?
The canonical SMILES for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate is O=Cc1ccc(C(=O)OCC(=O)NC(=O)NCc2ccco2)cc1.
What is the InChIKey of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate?
The InChIKey is SJQXVFAPICYFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c19-9-11-3-5-12(6-4-11)15(21)24-10-14(20)18-16(22)17-8-13-2-1-7-23-13/h1-7,9H,8,10H2,(H2,17,18,20,22).
What are the key properties of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate?
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate has a molecular weight of 330.30 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate is sourced from PubChem (CID 2504373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).