ethyl (E)-2-cyano-4-(4-methoxyphenyl)-4-oxobut-2-enoate

C14H13NO4 — CID 13295310

IUPACethyl (E)-2-cyano-4-(4-methoxyphenyl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C(C#N)=C/C(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H13NO4/c1-3-19-14(17)11(9-15)8-13(16)10-4-6-12(18-2)7-5-10/h4-8H,3H2,1-2H3/b11-8+
InChIKeyKKSKSQSHFJGUIA-DHZHZOJOSA-N
MW259.26 g/mol
LogP1.89
Rot. Bonds5

About ethyl (E)-2-cyano-4-(4-methoxyphenyl)-4-oxobut-2-enoate

ethyl (E)-2-cyano-4-(4-methoxyphenyl)-4-oxobut-2-enoate (PubChem CID 13295310) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is ethyl (E)-2-cyano-4-(4-methoxyphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-4-(4-methoxyphenyl)-4-oxobut-2-enoate
PubChem CID13295310
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Nameethyl (E)-2-cyano-4-(4-methoxyphenyl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C(C#N)=C/C(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H13NO4/c1-3-19-14(17)11(9-15)8-13(16)10-4-6-12(18-2)7-5-10/h4-8H,3H2,1-2H3/b11-8+
InChIKeyKKSKSQSHFJGUIA-DHZHZOJOSA-N
XLogP1.89
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2,6-dicyano-7-ethoxy-3-(4-methoxyphenyl)-7-oxohepta-1,3,5-trienylidene]azanide
CID 4150944
ethyl (2E,4Z)-2,6-dicyano-7-imino-5-(4-methoxyphenyl)hepta-2,4,6-trienoate
CID 126419163
(E)-3-ethoxy-3-methoxy-1-(4-methoxyphenyl)prop-2-en-1-one
CID 59487970
[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 6524660
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 19195002
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-cyanoprop-2-enoate
CID 10070754
ethyl (E)-3-(4-methoxyphenyl)-2-methylbut-2-enoate
CID 14981539
sodium (2Z,4E)-1-ethoxy-6-(4-methoxyphenyl)-1,6-dioxohexa-2,4-dien-2-olate
CID 23699163
ethyl (E)-2-cyano-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate
CID 134366532
ethyl 3,3-bis(4-methoxyphenyl)-2-methylprop-2-enoate
CID 19421674
diethyl 2-[[(Z)-2-cyano-2-(4-methoxyphenyl)ethenyl]amino]propanedioate
CID 101342097

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-4-(4-methoxyphenyl)-4-oxobut-2-enoate (CID 13295310) is ethyl (E)-2-cyano-4-(4-methoxyphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-4-(4-methoxyphenyl)-4-oxobut-2-enoate is CCOC(=O)/C(C#N)=C/C(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl (E)-2-cyano-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
The InChIKey is KKSKSQSHFJGUIA-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H13NO4/c1-3-19-14(17)11(9-15)8-13(16)10-4-6-12(18-2)7-5-10/h4-8H,3H2,1-2H3/b11-8+.
What are the key properties of ethyl (E)-2-cyano-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
ethyl (E)-2-cyano-4-(4-methoxyphenyl)-4-oxobut-2-enoate has a molecular weight of 259.26 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-4-(4-methoxyphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 13295310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).