ethyl (E)-2-cyano-5-methyl-2,6-diphenylhex-4-enoate

C22H23NO2 — CID 11078143

IUPACethyl (E)-2-cyano-5-methyl-2,6-diphenylhex-4-enoate
SMILESCCOC(=O)C(C#N)(C/C=C(\C)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H23NO2/c1-3-25-21(24)22(17-23,20-12-8-5-9-13-20)15-14-18(2)16-19-10-6-4-7-11-19/h4-14H,3,15-16H2,1-2H3/b18-14+
InChIKeyZZBXWGJHVWHLGW-NBVRZTHBSA-N
MW333.43 g/mol
LogP4.59
Rot. Bonds7

About ethyl (E)-2-cyano-5-methyl-2,6-diphenylhex-4-enoate

ethyl (E)-2-cyano-5-methyl-2,6-diphenylhex-4-enoate (PubChem CID 11078143) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is ethyl (E)-2-cyano-5-methyl-2,6-diphenylhex-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-5-methyl-2,6-diphenylhex-4-enoate
PubChem CID11078143
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Nameethyl (E)-2-cyano-5-methyl-2,6-diphenylhex-4-enoate
SMILESCCOC(=O)C(C#N)(C/C=C(\C)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H23NO2/c1-3-25-21(24)22(17-23,20-12-8-5-9-13-20)15-14-18(2)16-19-10-6-4-7-11-19/h4-14H,3,15-16H2,1-2H3/b18-14+
InChIKeyZZBXWGJHVWHLGW-NBVRZTHBSA-N
XLogP4.59
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

triethyl (E)-6-cyano-6-phenylhex-3-ene-1,1,6-tricarboxylate
CID 134846713
ethyl 4-bromo-2-cyano-2-phenylbutanoate
CID 135041307
ethyl 2-cyano-2-phenylhex-4-ynoate
CID 24808232
ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate
CID 138963989
ethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate
CID 117065662
ethyl (Z)-3-methyl-4-phenylbut-2-enoate
CID 14661101
methyl (2S)-2-cyano-2-phenylbutanoate
CID 12851218
ethyl 2-benzyl-2-fluorobut-3-enoate
CID 71480711
ethyl (2S)-2-acetyl-2-benzylpent-4-enoate
CID 134961684
tert-butyl (4E)-2-cyano-2-phenylhepta-4,6-dienoate
CID 102451170
ethyl (4E)-2-hydroxy-5,9-dimethyl-2-phenyldeca-4,8-dienoate
CID 102457391
ethyl 2-cyano-2-hydroxy-4-phenylbutanoate
CID 139254749

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-5-methyl-2,6-diphenylhex-4-enoate?
The IUPAC name of ethyl (E)-2-cyano-5-methyl-2,6-diphenylhex-4-enoate (CID 11078143) is ethyl (E)-2-cyano-5-methyl-2,6-diphenylhex-4-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-5-methyl-2,6-diphenylhex-4-enoate?
The canonical SMILES for ethyl (E)-2-cyano-5-methyl-2,6-diphenylhex-4-enoate is CCOC(=O)C(C#N)(C/C=C(\C)Cc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (E)-2-cyano-5-methyl-2,6-diphenylhex-4-enoate?
The InChIKey is ZZBXWGJHVWHLGW-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H23NO2/c1-3-25-21(24)22(17-23,20-12-8-5-9-13-20)15-14-18(2)16-19-10-6-4-7-11-19/h4-14H,3,15-16H2,1-2H3/b18-14+.
What are the key properties of ethyl (E)-2-cyano-5-methyl-2,6-diphenylhex-4-enoate?
ethyl (E)-2-cyano-5-methyl-2,6-diphenylhex-4-enoate has a molecular weight of 333.43 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-5-methyl-2,6-diphenylhex-4-enoate is sourced from PubChem (CID 11078143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).