(2-cyano-2-ethylhexyl) 2-cyano-3,3-diphenylprop-2-enoate

C25H26N2O2 — CID 176898545

IUPAC(2-cyano-2-ethylhexyl) 2-cyano-3,3-diphenylprop-2-enoate
SMILESCCCCC(C#N)(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26N2O2/c1-3-5-16-25(4-2,18-27)19-29-24(28)22(17-26)23(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15H,3-5,16,19H2,1-2H3
InChIKeyHUUUITJYQTUQNQ-UHFFFAOYSA-N
MW386.50 g/mol
LogP5.67
Rot. Bonds9

About (2-cyano-2-ethylhexyl) 2-cyano-3,3-diphenylprop-2-enoate

(2-cyano-2-ethylhexyl) 2-cyano-3,3-diphenylprop-2-enoate (PubChem CID 176898545) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is (2-cyano-2-ethylhexyl) 2-cyano-3,3-diphenylprop-2-enoate.

Molecular Properties

Compound Name(2-cyano-2-ethylhexyl) 2-cyano-3,3-diphenylprop-2-enoate
PubChem CID176898545
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name(2-cyano-2-ethylhexyl) 2-cyano-3,3-diphenylprop-2-enoate
SMILESCCCCC(C#N)(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26N2O2/c1-3-5-16-25(4-2,18-27)19-29-24(28)22(17-26)23(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15H,3-5,16,19H2,1-2H3
InChIKeyHUUUITJYQTUQNQ-UHFFFAOYSA-N
XLogP5.67
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[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
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate
CID 163666937
phenyl 5-cyano-5-ethyl-2-phenylnon-2-enoate
CID 138691388
butyl 2-cyano-3,3-bis(4-methylphenyl)prop-2-enoate
CID 18721051
2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 66661267
(2-ethyl-2-phenylhexyl) 2-phenylprop-2-enoate
CID 66935916
prop-2-enyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 67259989
(2-cyano-3,3-diphenylprop-2-enoyl) 4-oxopentanoate
CID 175544686
2-(2-hydroxyethoxy)ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 163457835
[3-[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxy-2,2-bis[[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxymethyl]propyl] 2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoate
CID 155757367
2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate
CID 58021157

Frequently Asked Questions

What is the IUPAC name of (2-cyano-2-ethylhexyl) 2-cyano-3,3-diphenylprop-2-enoate?
The IUPAC name of (2-cyano-2-ethylhexyl) 2-cyano-3,3-diphenylprop-2-enoate (CID 176898545) is (2-cyano-2-ethylhexyl) 2-cyano-3,3-diphenylprop-2-enoate.
What is the SMILES notation for (2-cyano-2-ethylhexyl) 2-cyano-3,3-diphenylprop-2-enoate?
The canonical SMILES for (2-cyano-2-ethylhexyl) 2-cyano-3,3-diphenylprop-2-enoate is CCCCC(C#N)(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2-cyano-2-ethylhexyl) 2-cyano-3,3-diphenylprop-2-enoate?
The InChIKey is HUUUITJYQTUQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-3-5-16-25(4-2,18-27)19-29-24(28)22(17-26)23(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15H,3-5,16,19H2,1-2H3.
What are the key properties of (2-cyano-2-ethylhexyl) 2-cyano-3,3-diphenylprop-2-enoate?
(2-cyano-2-ethylhexyl) 2-cyano-3,3-diphenylprop-2-enoate has a molecular weight of 386.50 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-2-ethylhexyl) 2-cyano-3,3-diphenylprop-2-enoate is sourced from PubChem (CID 176898545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).