diethyl 2-[[(5-methoxycarbonylfuran-2-yl)amino]methylidene]propanedioate

C14H17NO7 — CID 2807392

IUPACdiethyl 2-[[(5-methoxycarbonylfuran-2-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(C(=O)OC)o1)C(=O)OCC
InChIInChI=1S/C14H17NO7/c1-4-20-12(16)9(13(17)21-5-2)8-15-11-7-6-10(22-11)14(18)19-3/h6-8,15H,4-5H2,1-3H3
InChIKeyZQDPGYFHWFZWAN-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.49
Rot. Bonds7

About diethyl 2-[[(5-methoxycarbonylfuran-2-yl)amino]methylidene]propanedioate

diethyl 2-[[(5-methoxycarbonylfuran-2-yl)amino]methylidene]propanedioate (PubChem CID 2807392) has the molecular formula C14H17NO7 and a molecular weight of 311.29 g/mol. Its IUPAC name is diethyl 2-[[(5-methoxycarbonylfuran-2-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(5-methoxycarbonylfuran-2-yl)amino]methylidene]propanedioate
PubChem CID2807392
Molecular FormulaC14H17NO7
Molecular Weight311.29 g/mol
Exact Mass311.10
IUPAC Namediethyl 2-[[(5-methoxycarbonylfuran-2-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(C(=O)OC)o1)C(=O)OCC
InChIInChI=1S/C14H17NO7/c1-4-20-12(16)9(13(17)21-5-2)8-15-11-7-6-10(22-11)14(18)19-3/h6-8,15H,4-5H2,1-3H3
InChIKeyZQDPGYFHWFZWAN-UHFFFAOYSA-N
XLogP1.49
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(5-methoxycarbonylfuran-2-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(5-methoxycarbonylfuran-2-yl)amino]methylidene]propanedioate (CID 2807392) is diethyl 2-[[(5-methoxycarbonylfuran-2-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(5-methoxycarbonylfuran-2-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(5-methoxycarbonylfuran-2-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccc(C(=O)OC)o1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(5-methoxycarbonylfuran-2-yl)amino]methylidene]propanedioate?
The InChIKey is ZQDPGYFHWFZWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO7/c1-4-20-12(16)9(13(17)21-5-2)8-15-11-7-6-10(22-11)14(18)19-3/h6-8,15H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[[(5-methoxycarbonylfuran-2-yl)amino]methylidene]propanedioate?
diethyl 2-[[(5-methoxycarbonylfuran-2-yl)amino]methylidene]propanedioate has a molecular weight of 311.29 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(5-methoxycarbonylfuran-2-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 2807392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).