cyano 4-ethyl-2,3-diphenylnon-2-enoate

C24H27NO2 — CID 68835141

IUPACcyano 4-ethyl-2,3-diphenylnon-2-enoate
SMILESCCCCCC(CC)C(=C(C(=O)OC#N)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H27NO2/c1-3-5-8-13-19(4-2)22(20-14-9-6-10-15-20)23(24(26)27-18-25)21-16-11-7-12-17-21/h6-7,9-12,14-17,19H,3-5,8,13H2,1-2H3
InChIKeyVYXBQIKFSDTYJV-UHFFFAOYSA-N
MW361.49 g/mol
LogP6.23
Rot. Bonds9

About cyano 4-ethyl-2,3-diphenylnon-2-enoate

cyano 4-ethyl-2,3-diphenylnon-2-enoate (PubChem CID 68835141) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is cyano 4-ethyl-2,3-diphenylnon-2-enoate.

Molecular Properties

Compound Namecyano 4-ethyl-2,3-diphenylnon-2-enoate
PubChem CID68835141
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Namecyano 4-ethyl-2,3-diphenylnon-2-enoate
SMILESCCCCCC(CC)C(=C(C(=O)OC#N)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H27NO2/c1-3-5-8-13-19(4-2)22(20-14-9-6-10-15-20)23(24(26)27-18-25)21-16-11-7-12-17-21/h6-7,9-12,14-17,19H,3-5,8,13H2,1-2H3
InChIKeyVYXBQIKFSDTYJV-UHFFFAOYSA-N
XLogP6.23
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 ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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2-(benzoyloxymethyl)heptyl benzoate
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phenyl 2-ethyloctanoate
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2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate
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1-hydroxydecyl benzoate
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1-phenylhexyl benzoate
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benzoyl benzenecarboperoxoate;hexyl 2-ethylhexaneperoxoate
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CID 165352471

Frequently Asked Questions

What is the IUPAC name of cyano 4-ethyl-2,3-diphenylnon-2-enoate?
The IUPAC name of cyano 4-ethyl-2,3-diphenylnon-2-enoate (CID 68835141) is cyano 4-ethyl-2,3-diphenylnon-2-enoate.
What is the SMILES notation for cyano 4-ethyl-2,3-diphenylnon-2-enoate?
The canonical SMILES for cyano 4-ethyl-2,3-diphenylnon-2-enoate is CCCCCC(CC)C(=C(C(=O)OC#N)c1ccccc1)c1ccccc1.
What is the InChIKey of cyano 4-ethyl-2,3-diphenylnon-2-enoate?
The InChIKey is VYXBQIKFSDTYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2/c1-3-5-8-13-19(4-2)22(20-14-9-6-10-15-20)23(24(26)27-18-25)21-16-11-7-12-17-21/h6-7,9-12,14-17,19H,3-5,8,13H2,1-2H3.
What are the key properties of cyano 4-ethyl-2,3-diphenylnon-2-enoate?
cyano 4-ethyl-2,3-diphenylnon-2-enoate has a molecular weight of 361.49 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyano 4-ethyl-2,3-diphenylnon-2-enoate is sourced from PubChem (CID 68835141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).