dimethyl (E)-2-[2,2-dicyano-1-(4-methoxyphenyl)ethenyl]but-2-enedioate

C17H14N2O5 — CID 11347952

IUPACdimethyl (E)-2-[2,2-dicyano-1-(4-methoxyphenyl)ethenyl]but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)C(=C(C#N)C#N)c1ccc(OC)cc1
InChIInChI=1S/C17H14N2O5/c1-22-13-6-4-11(5-7-13)16(12(9-18)10-19)14(17(21)24-3)8-15(20)23-2/h4-8H,1-3H3/b14-8+
InChIKeyYECVLWOLPJDHMU-RIYZIHGNSA-N
MW326.31 g/mol
LogP1.77
Rot. Bonds5

About dimethyl (E)-2-[2,2-dicyano-1-(4-methoxyphenyl)ethenyl]but-2-enedioate

dimethyl (E)-2-[2,2-dicyano-1-(4-methoxyphenyl)ethenyl]but-2-enedioate (PubChem CID 11347952) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is dimethyl (E)-2-[2,2-dicyano-1-(4-methoxyphenyl)ethenyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2,2-dicyano-1-(4-methoxyphenyl)ethenyl]but-2-enedioate
PubChem CID11347952
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Namedimethyl (E)-2-[2,2-dicyano-1-(4-methoxyphenyl)ethenyl]but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)C(=C(C#N)C#N)c1ccc(OC)cc1
InChIInChI=1S/C17H14N2O5/c1-22-13-6-4-11(5-7-13)16(12(9-18)10-19)14(17(21)24-3)8-15(20)23-2/h4-8H,1-3H3/b14-8+
InChIKeyYECVLWOLPJDHMU-RIYZIHGNSA-N
XLogP1.77
TPSA109.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-cyano-2-(4-methoxyphenyl)but-2-enoate
CID 91334689
methyl (E)-3-(4-methoxyphenyl)but-2-enoate
CID 11074539
methyl (Z)-2-cyano-3-methoxy-3-(4-methoxyphenyl)prop-2-enoate
CID 12935020
methyl (Z)-4-bromo-3-(4-methoxyphenyl)but-2-enoate
CID 131873738
methyl (Z)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)prop-2-enoate
CID 12660151
(E)-2-(4-methoxyphenyl)but-2-enedinitrile
CID 101444835
2-(4-methoxyphenyl)but-2-enedinitrile
CID 54310324
(3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile
CID 102136285
methyl (E)-3-[4-(4-methoxyphenyl)phenyl]pent-2-enoate
CID 82543564
2-[2-chloro-1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile
CID 4167031
ethyl (E)-2-cyano-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 13295310
methyl 4-(4-methoxyphenyl)-5-oxopenta-2,4-dienoate
CID 141334918

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2,2-dicyano-1-(4-methoxyphenyl)ethenyl]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2,2-dicyano-1-(4-methoxyphenyl)ethenyl]but-2-enedioate (CID 11347952) is dimethyl (E)-2-[2,2-dicyano-1-(4-methoxyphenyl)ethenyl]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2,2-dicyano-1-(4-methoxyphenyl)ethenyl]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2,2-dicyano-1-(4-methoxyphenyl)ethenyl]but-2-enedioate is COC(=O)/C=C(/C(=O)OC)C(=C(C#N)C#N)c1ccc(OC)cc1.
What is the InChIKey of dimethyl (E)-2-[2,2-dicyano-1-(4-methoxyphenyl)ethenyl]but-2-enedioate?
The InChIKey is YECVLWOLPJDHMU-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-22-13-6-4-11(5-7-13)16(12(9-18)10-19)14(17(21)24-3)8-15(20)23-2/h4-8H,1-3H3/b14-8+.
What are the key properties of dimethyl (E)-2-[2,2-dicyano-1-(4-methoxyphenyl)ethenyl]but-2-enedioate?
dimethyl (E)-2-[2,2-dicyano-1-(4-methoxyphenyl)ethenyl]but-2-enedioate has a molecular weight of 326.31 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2,2-dicyano-1-(4-methoxyphenyl)ethenyl]but-2-enedioate is sourced from PubChem (CID 11347952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).