ethyl 4,4-dicyano-3-phenylbut-3-enoate

C14H12N2O2 — CID 10514187

IUPACethyl 4,4-dicyano-3-phenylbut-3-enoate
SMILESCCOC(=O)CC(=C(C#N)C#N)c1ccccc1
InChIInChI=1S/C14H12N2O2/c1-2-18-14(17)8-13(12(9-15)10-16)11-6-4-3-5-7-11/h3-7H,2,8H2,1H3
InChIKeyROZSCKRXRKPGPA-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.44
Rot. Bonds4

About ethyl 4,4-dicyano-3-phenylbut-3-enoate

ethyl 4,4-dicyano-3-phenylbut-3-enoate (PubChem CID 10514187) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is ethyl 4,4-dicyano-3-phenylbut-3-enoate.

Molecular Properties

Compound Nameethyl 4,4-dicyano-3-phenylbut-3-enoate
PubChem CID10514187
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Nameethyl 4,4-dicyano-3-phenylbut-3-enoate
SMILESCCOC(=O)CC(=C(C#N)C#N)c1ccccc1
InChIInChI=1S/C14H12N2O2/c1-2-18-14(17)8-13(12(9-15)10-16)11-6-4-3-5-7-11/h3-7H,2,8H2,1H3
InChIKeyROZSCKRXRKPGPA-UHFFFAOYSA-N
XLogP2.44
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-chlorophenyl)-4,4-dicyanobut-3-enoate
CID 10707509
ethyl 4-methyl-3-phenylpent-3-enoate
CID 14521609
CID 6332799
CID 6332799
ethyl (Z)-3-phenylpent-3-enoate
CID 134988020
ethyl 3,5-dioxo-5-phenylpentanoate
CID 14099759
benzamide;3-ethoxy-3-oxopropanoic acid
CID 174904101
benzonitrile;ethyl 3-oxobutanoate
CID 174248493
diethyl propanedioate;2-(methylamino)benzonitrile
CID 54031601
ethyl 2-(1-phenylethenylamino)acetate
CID 142204564
methyl 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate
CID 5177083
ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate
CID 11195261

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dicyano-3-phenylbut-3-enoate?
The IUPAC name of ethyl 4,4-dicyano-3-phenylbut-3-enoate (CID 10514187) is ethyl 4,4-dicyano-3-phenylbut-3-enoate.
What is the SMILES notation for ethyl 4,4-dicyano-3-phenylbut-3-enoate?
The canonical SMILES for ethyl 4,4-dicyano-3-phenylbut-3-enoate is CCOC(=O)CC(=C(C#N)C#N)c1ccccc1.
What is the InChIKey of ethyl 4,4-dicyano-3-phenylbut-3-enoate?
The InChIKey is ROZSCKRXRKPGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c1-2-18-14(17)8-13(12(9-15)10-16)11-6-4-3-5-7-11/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 4,4-dicyano-3-phenylbut-3-enoate?
ethyl 4,4-dicyano-3-phenylbut-3-enoate has a molecular weight of 240.26 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dicyano-3-phenylbut-3-enoate is sourced from PubChem (CID 10514187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).