2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate

C34H26N2O4 — CID 157233929

IUPAC2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
SMILESCCOC(=O)C(C#N)=C(c1ccccc1)c1ccccc1.N#CC(C(=O)O)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H15NO2.C16H11NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15;17-11-14(16(18)19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h3-12H,2H2,1H3;1-10H,(H,18,19)
InChIKeyAUKMOLSMUAJVDO-UHFFFAOYSA-N
MW526.59 g/mol
LogP6.67
Rot. Bonds7

About 2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate

2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate (PubChem CID 157233929) has the molecular formula C34H26N2O4 and a molecular weight of 526.59 g/mol. Its IUPAC name is 2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate.

Molecular Properties

Compound Name2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
PubChem CID157233929
Molecular FormulaC34H26N2O4
Molecular Weight526.59 g/mol
Exact Mass526.19
IUPAC Name2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
SMILESCCOC(=O)C(C#N)=C(c1ccccc1)c1ccccc1.N#CC(C(=O)O)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H15NO2.C16H11NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15;17-11-14(16(18)19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h3-12H,2H2,1H3;1-10H,(H,18,19)
InChIKeyAUKMOLSMUAJVDO-UHFFFAOYSA-N
XLogP6.67
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate
CID 58021157
2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate
CID 163666937
[3-[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxy-2,2-dimethylpropoxy]-2,2-dimethylpropyl] 2-cyano-3,3-diphenylprop-2-enoate
CID 102208374
(Z)-3-amino-2-cyano-3-(2-ethylphenyl)prop-2-enoic acid;ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate
CID 175832944
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-cyano-3,3-diphenylprop-2-enoic acid)
CID 173081098
ethyl 2-cyano-4-hydroxy-3,4-diphenylbut-2-enoate
CID 71369946
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
2-(2-hydroxyethoxy)ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 163457835
ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate
CID 166593676
ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate
CID 11195261
(2-cyano-2-ethylhexyl) 2-cyano-3,3-diphenylprop-2-enoate
CID 176898545

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate?
The IUPAC name of 2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate (CID 157233929) is 2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate.
What is the SMILES notation for 2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate?
The canonical SMILES for 2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate is CCOC(=O)C(C#N)=C(c1ccccc1)c1ccccc1.N#CC(C(=O)O)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate?
The InChIKey is AUKMOLSMUAJVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2.C16H11NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15;17-11-14(16(18)19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h3-12H,2H2,1H3;1-10H,(H,18,19).
What are the key properties of 2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate?
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate has a molecular weight of 526.59 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate is sourced from PubChem (CID 157233929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).