diethyl 2-[(1-benzofuran-3-ylamino)methylidene]propanedioate

C16H17NO5 — CID 10709539

IUPACdiethyl 2-[(1-benzofuran-3-ylamino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1coc2ccccc12)C(=O)OCC
InChIInChI=1S/C16H17NO5/c1-3-20-15(18)12(16(19)21-4-2)9-17-13-10-22-14-8-6-5-7-11(13)14/h5-10,17H,3-4H2,1-2H3
InChIKeyAWPDNSQMTOVYJT-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.85
Rot. Bonds6

About diethyl 2-[(1-benzofuran-3-ylamino)methylidene]propanedioate

diethyl 2-[(1-benzofuran-3-ylamino)methylidene]propanedioate (PubChem CID 10709539) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is diethyl 2-[(1-benzofuran-3-ylamino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1-benzofuran-3-ylamino)methylidene]propanedioate
PubChem CID10709539
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Namediethyl 2-[(1-benzofuran-3-ylamino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1coc2ccccc12)C(=O)OCC
InChIInChI=1S/C16H17NO5/c1-3-20-15(18)12(16(19)21-4-2)9-17-13-10-22-14-8-6-5-7-11(13)14/h5-10,17H,3-4H2,1-2H3
InChIKeyAWPDNSQMTOVYJT-UHFFFAOYSA-N
XLogP2.85
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

diethyl 2-[(2-benzoylanilino)methylidene]propanedioate
CID 45050878
diethyl 2-[[(2,3-dimethyl-1H-indol-7-yl)amino]methylidene]propanedioate
CID 3954380
diethyl 2-[(1,3-benzoxazol-2-ylamino)methylidene]propanedioate
CID 12529566
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
diethyl 2-[[(4-nitroisoquinolin-1-yl)amino]methylidene]propanedioate
CID 13392313
ethyl 2-[2-(1-benzofuran-3-yl)ethylamino]-2-oxoacetate
CID 115142072
diethyl 2-[[3-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]-4-methylanilino]methylidene]propanedioate
CID 13133591
diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate
CID 2800566
ethyl 3-(1-benzofuran-3-yl)prop-2-enoate
CID 169480442
diethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate
CID 617775
ethyl (2E)-2-[[2-[[(E)-2-ethoxycarbonylbut-1-enyl]amino]anilino]methylidene]butanoate
CID 102329374
diethyl 2-[[(2-oxo-1H-quinazolin-4-yl)amino]methylidene]propanedioate
CID 13060472

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1-benzofuran-3-ylamino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(1-benzofuran-3-ylamino)methylidene]propanedioate (CID 10709539) is diethyl 2-[(1-benzofuran-3-ylamino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(1-benzofuran-3-ylamino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(1-benzofuran-3-ylamino)methylidene]propanedioate is CCOC(=O)C(=CNc1coc2ccccc12)C(=O)OCC.
What is the InChIKey of diethyl 2-[(1-benzofuran-3-ylamino)methylidene]propanedioate?
The InChIKey is AWPDNSQMTOVYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-3-20-15(18)12(16(19)21-4-2)9-17-13-10-22-14-8-6-5-7-11(13)14/h5-10,17H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(1-benzofuran-3-ylamino)methylidene]propanedioate?
diethyl 2-[(1-benzofuran-3-ylamino)methylidene]propanedioate has a molecular weight of 303.31 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1-benzofuran-3-ylamino)methylidene]propanedioate is sourced from PubChem (CID 10709539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).