ethyl 3-cyano-2-(2-hexylphenyl)-3-phenylprop-2-enoate

C24H27NO2 — CID 69381583

IUPACethyl 3-cyano-2-(2-hexylphenyl)-3-phenylprop-2-enoate
SMILESCCCCCCc1ccccc1C(C(=O)OCC)=C(C#N)c1ccccc1
InChIInChI=1S/C24H27NO2/c1-3-5-6-8-13-19-16-11-12-17-21(19)23(24(26)27-4-2)22(18-25)20-14-9-7-10-15-20/h7,9-12,14-17H,3-6,8,13H2,1-2H3
InChIKeyJEYWIPJTCNSAMS-UHFFFAOYSA-N
MW361.49 g/mol
LogP5.81
Rot. Bonds9

About ethyl 3-cyano-2-(2-hexylphenyl)-3-phenylprop-2-enoate

ethyl 3-cyano-2-(2-hexylphenyl)-3-phenylprop-2-enoate (PubChem CID 69381583) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is ethyl 3-cyano-2-(2-hexylphenyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-cyano-2-(2-hexylphenyl)-3-phenylprop-2-enoate
PubChem CID69381583
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Nameethyl 3-cyano-2-(2-hexylphenyl)-3-phenylprop-2-enoate
SMILESCCCCCCc1ccccc1C(C(=O)OCC)=C(C#N)c1ccccc1
InChIInChI=1S/C24H27NO2/c1-3-5-6-8-13-19-16-11-12-17-21(19)23(24(26)27-4-2)22(18-25)20-14-9-7-10-15-20/h7,9-12,14-17H,3-6,8,13H2,1-2H3
InChIKeyJEYWIPJTCNSAMS-UHFFFAOYSA-N
XLogP5.81
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 ≤ 55.81
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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(2-butylphenyl)-3-cyano-2-phenylprop-2-enoic acid
CID 91325897
phenyl-(2-tridecylphenyl)methanone
CID 159151783
ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate
CID 11195261
2-octylbenzamide
CID 11148995
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
2-docosylbenzenecarboperoxoic acid
CID 90868590
2-dodecylbenzenecarbothioic S-acid
CID 19748613
(2-hexylphenyl)-(4-phenylphenyl)methanone
CID 151469512

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-(2-hexylphenyl)-3-phenylprop-2-enoate?
The IUPAC name of ethyl 3-cyano-2-(2-hexylphenyl)-3-phenylprop-2-enoate (CID 69381583) is ethyl 3-cyano-2-(2-hexylphenyl)-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl 3-cyano-2-(2-hexylphenyl)-3-phenylprop-2-enoate?
The canonical SMILES for ethyl 3-cyano-2-(2-hexylphenyl)-3-phenylprop-2-enoate is CCCCCCc1ccccc1C(C(=O)OCC)=C(C#N)c1ccccc1.
What is the InChIKey of ethyl 3-cyano-2-(2-hexylphenyl)-3-phenylprop-2-enoate?
The InChIKey is JEYWIPJTCNSAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2/c1-3-5-6-8-13-19-16-11-12-17-21(19)23(24(26)27-4-2)22(18-25)20-14-9-7-10-15-20/h7,9-12,14-17H,3-6,8,13H2,1-2H3.
What are the key properties of ethyl 3-cyano-2-(2-hexylphenyl)-3-phenylprop-2-enoate?
ethyl 3-cyano-2-(2-hexylphenyl)-3-phenylprop-2-enoate has a molecular weight of 361.49 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-(2-hexylphenyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 69381583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).