phenyl 2-cyano-3-(2-ethylphenyl)non-2-enoate

C24H27NO2 — CID 130277897

IUPACphenyl 2-cyano-3-(2-ethylphenyl)non-2-enoate
SMILESCCCCCCC(=C(C#N)C(=O)Oc1ccccc1)c1ccccc1CC
InChIInChI=1S/C24H27NO2/c1-3-5-6-10-17-22(21-16-12-11-13-19(21)4-2)23(18-25)24(26)27-20-14-8-7-9-15-20/h7-9,11-16H,3-6,10,17H2,1-2H3
InChIKeyLSOGHCORCNPWDZ-UHFFFAOYSA-N
MW361.49 g/mol
LogP6.10
Rot. Bonds9

About phenyl 2-cyano-3-(2-ethylphenyl)non-2-enoate

phenyl 2-cyano-3-(2-ethylphenyl)non-2-enoate (PubChem CID 130277897) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is phenyl 2-cyano-3-(2-ethylphenyl)non-2-enoate.

Molecular Properties

Compound Namephenyl 2-cyano-3-(2-ethylphenyl)non-2-enoate
PubChem CID130277897
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Namephenyl 2-cyano-3-(2-ethylphenyl)non-2-enoate
SMILESCCCCCCC(=C(C#N)C(=O)Oc1ccccc1)c1ccccc1CC
InChIInChI=1S/C24H27NO2/c1-3-5-6-10-17-22(21-16-12-11-13-19(21)4-2)23(18-25)24(26)27-20-14-8-7-9-15-20/h7-9,11-16H,3-6,10,17H2,1-2H3
InChIKeyLSOGHCORCNPWDZ-UHFFFAOYSA-N
XLogP6.10
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 ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-methylidenenonanoate
CID 102083402
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
mercury;phenyl octadecanoate
CID 158061503
alumane;phenyl octadecanoate
CID 173442753
phenyl 2-(2-ethylphenyl)but-2-enoate
CID 178071064
2-cyano-3-(4-methoxyphenyl)non-2-enoic acid
CID 67796331
phenyl 2-butylbenzoate
CID 22439993
[4-(1-cyano-2-phenylethenyl)phenyl] 2-methylideneoctanoate
CID 175516278

Frequently Asked Questions

What is the IUPAC name of phenyl 2-cyano-3-(2-ethylphenyl)non-2-enoate?
The IUPAC name of phenyl 2-cyano-3-(2-ethylphenyl)non-2-enoate (CID 130277897) is phenyl 2-cyano-3-(2-ethylphenyl)non-2-enoate.
What is the SMILES notation for phenyl 2-cyano-3-(2-ethylphenyl)non-2-enoate?
The canonical SMILES for phenyl 2-cyano-3-(2-ethylphenyl)non-2-enoate is CCCCCCC(=C(C#N)C(=O)Oc1ccccc1)c1ccccc1CC.
What is the InChIKey of phenyl 2-cyano-3-(2-ethylphenyl)non-2-enoate?
The InChIKey is LSOGHCORCNPWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2/c1-3-5-6-10-17-22(21-16-12-11-13-19(21)4-2)23(18-25)24(26)27-20-14-8-7-9-15-20/h7-9,11-16H,3-6,10,17H2,1-2H3.
What are the key properties of phenyl 2-cyano-3-(2-ethylphenyl)non-2-enoate?
phenyl 2-cyano-3-(2-ethylphenyl)non-2-enoate has a molecular weight of 361.49 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-cyano-3-(2-ethylphenyl)non-2-enoate is sourced from PubChem (CID 130277897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).