[3-cyano-2-(2-ethylhexyl)phenyl] (E)-3-phenylprop-2-enoate

C24H27NO2 — CID 69350185

IUPAC[3-cyano-2-(2-ethylhexyl)phenyl] (E)-3-phenylprop-2-enoate
SMILESCCCCC(CC)Cc1c(C#N)cccc1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C24H27NO2/c1-3-5-10-19(4-2)17-22-21(18-25)13-9-14-23(22)27-24(26)16-15-20-11-7-6-8-12-20/h6-9,11-16,19H,3-5,10,17H2,1-2H3/b16-15+
InChIKeyOXIQZAVHPPYLKA-FOCLMDBBSA-N
MW361.49 g/mol
LogP5.94
Rot. Bonds9

About [3-cyano-2-(2-ethylhexyl)phenyl] (E)-3-phenylprop-2-enoate

[3-cyano-2-(2-ethylhexyl)phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 69350185) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is [3-cyano-2-(2-ethylhexyl)phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[3-cyano-2-(2-ethylhexyl)phenyl] (E)-3-phenylprop-2-enoate
PubChem CID69350185
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Name[3-cyano-2-(2-ethylhexyl)phenyl] (E)-3-phenylprop-2-enoate
SMILESCCCCC(CC)Cc1c(C#N)cccc1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C24H27NO2/c1-3-5-10-19(4-2)17-22-21(18-25)13-9-14-23(22)27-24(26)16-15-20-11-7-6-8-12-20/h6-9,11-16,19H,3-5,10,17H2,1-2H3/b16-15+
InChIKeyOXIQZAVHPPYLKA-FOCLMDBBSA-N
XLogP5.94
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-(2-ethylhexyl)phenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [3-cyano-2-(2-ethylhexyl)phenyl] (E)-3-phenylprop-2-enoate (CID 69350185) is [3-cyano-2-(2-ethylhexyl)phenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [3-cyano-2-(2-ethylhexyl)phenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [3-cyano-2-(2-ethylhexyl)phenyl] (E)-3-phenylprop-2-enoate is CCCCC(CC)Cc1c(C#N)cccc1OC(=O)/C=C/c1ccccc1.
What is the InChIKey of [3-cyano-2-(2-ethylhexyl)phenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is OXIQZAVHPPYLKA-FOCLMDBBSA-N. The full InChI is InChI=1S/C24H27NO2/c1-3-5-10-19(4-2)17-22-21(18-25)13-9-14-23(22)27-24(26)16-15-20-11-7-6-8-12-20/h6-9,11-16,19H,3-5,10,17H2,1-2H3/b16-15+.
What are the key properties of [3-cyano-2-(2-ethylhexyl)phenyl] (E)-3-phenylprop-2-enoate?
[3-cyano-2-(2-ethylhexyl)phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 361.49 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-(2-ethylhexyl)phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 69350185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).