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

C24H27NO2 — CID 22571

💊View drug profile → octocrylene
IUPAC2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate
SMILESCCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3
InChIKeyFMJSMJQBSVNSBF-UHFFFAOYSA-N
MW361.49 g/mol
LogP5.77
Rot. Bonds9

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

2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate (PubChem CID 22571) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate
PubChem CID22571
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Name2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate
SMILESCCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3
InChIKeyFMJSMJQBSVNSBF-UHFFFAOYSA-N
XLogP5.77
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 ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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(Z)-3-Phenylpropyl 3-phenylacrylate
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alpha-Cyanocinnamic acid ethyl ester
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Ethyl 2-cyano-3-phenylbut-2-enoate
CID 688202
2-Propenoic acid, 2-cyano-3-(3-methylphenyl)-, ethyl ester
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2-Cyano-3-phenylcrotonic acid ethyl ester
CID 688203
Ethyl (2E,4E)-2-cyano-5-phenyl-2,4-pentadienoate
CID 5466542
Ethyl alpha-cyano-4-methylcinnamate
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Acetic acid, cyano-9H-fluoren-9-ylidene-, ethyl ester
CID 623801

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate?
The IUPAC name of 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate (CID 22571) is 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate.
What is the SMILES notation for 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate?
The canonical SMILES for 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate is CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate?
The InChIKey is FMJSMJQBSVNSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3.
What are the key properties of 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate?
2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate has a molecular weight of 361.49 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate is sourced from PubChem (CID 22571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).