dimethyl (E)-2-(1-benzofuran-7-ylamino)but-2-enedioate

C14H13NO5 — CID 168567940

IUPACdimethyl (E)-2-(1-benzofuran-7-ylamino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc2ccoc12)C(=O)OC
InChIInChI=1S/C14H13NO5/c1-18-12(16)8-11(14(17)19-2)15-10-5-3-4-9-6-7-20-13(9)10/h3-8,15H,1-2H3/b11-8+
InChIKeyFYHHOERTCURKAY-DHZHZOJOSA-N
MW275.26 g/mol
LogP2.07
Rot. Bonds4

About dimethyl (E)-2-(1-benzofuran-7-ylamino)but-2-enedioate

dimethyl (E)-2-(1-benzofuran-7-ylamino)but-2-enedioate (PubChem CID 168567940) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is dimethyl (E)-2-(1-benzofuran-7-ylamino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(1-benzofuran-7-ylamino)but-2-enedioate
PubChem CID168567940
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Namedimethyl (E)-2-(1-benzofuran-7-ylamino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc2ccoc12)C(=O)OC
InChIInChI=1S/C14H13NO5/c1-18-12(16)8-11(14(17)19-2)15-10-5-3-4-9-6-7-20-13(9)10/h3-8,15H,1-2H3/b11-8+
InChIKeyFYHHOERTCURKAY-DHZHZOJOSA-N
XLogP2.07
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-[(6-hydroxynaphthalen-1-yl)amino]but-2-enedioate
CID 168566197
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate
CID 168566495
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472
dimethyl (E)-2-[(3-oxo-2H-isoquinolin-5-yl)amino]but-2-enedioate
CID 168569854
dimethyl (E)-2-[2-(1,3-oxazol-2-yl)anilino]but-2-enedioate
CID 168567479
dimethyl (E)-2-[2-methyl-3-(methylcarbamoyl)anilino]but-2-enedioate
CID 168570363
dimethyl (E)-2-(2-sulfamoylanilino)but-2-enedioate
CID 13001549
dimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate
CID 168567536
dimethyl (E)-2-[2-(methoxymethoxy)anilino]but-2-enedioate
CID 168570585
dimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate
CID 168567875

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(1-benzofuran-7-ylamino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(1-benzofuran-7-ylamino)but-2-enedioate (CID 168567940) is dimethyl (E)-2-(1-benzofuran-7-ylamino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(1-benzofuran-7-ylamino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(1-benzofuran-7-ylamino)but-2-enedioate is COC(=O)/C=C(/Nc1cccc2ccoc12)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(1-benzofuran-7-ylamino)but-2-enedioate?
The InChIKey is FYHHOERTCURKAY-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H13NO5/c1-18-12(16)8-11(14(17)19-2)15-10-5-3-4-9-6-7-20-13(9)10/h3-8,15H,1-2H3/b11-8+.
What are the key properties of dimethyl (E)-2-(1-benzofuran-7-ylamino)but-2-enedioate?
dimethyl (E)-2-(1-benzofuran-7-ylamino)but-2-enedioate has a molecular weight of 275.26 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(1-benzofuran-7-ylamino)but-2-enedioate is sourced from PubChem (CID 168567940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).