ethyl (2Z,4E,8E)-2-(1-anilinoethylidene)-5,9,13-trimethyltetradeca-4,8,12-trienoate

C27H39NO2 — CID 73292064

IUPACethyl (2Z,4E,8E)-2-(1-anilinoethylidene)-5,9,13-trimethyltetradeca-4,8,12-trienoate
SMILESCCOC(=O)/C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(/C)Nc1ccccc1
InChIInChI=1S/C27H39NO2/c1-7-30-27(29)26(24(6)28-25-17-9-8-10-18-25)20-19-23(5)16-12-15-22(4)14-11-13-21(2)3/h8-10,13,15,17-19,28H,7,11-12,14,16,20H2,1-6H3/b22-15+,23-19+,26-24-
InChIKeyREDNPQPYPJJWDP-VBINNWHOSA-N
MW409.61 g/mol
LogP7.74
Rot. Bonds12

About ethyl (2Z,4E,8E)-2-(1-anilinoethylidene)-5,9,13-trimethyltetradeca-4,8,12-trienoate

ethyl (2Z,4E,8E)-2-(1-anilinoethylidene)-5,9,13-trimethyltetradeca-4,8,12-trienoate (PubChem CID 73292064) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is ethyl (2Z,4E,8E)-2-(1-anilinoethylidene)-5,9,13-trimethyltetradeca-4,8,12-trienoate.

Molecular Properties

Compound Nameethyl (2Z,4E,8E)-2-(1-anilinoethylidene)-5,9,13-trimethyltetradeca-4,8,12-trienoate
PubChem CID73292064
Molecular FormulaC27H39NO2
Molecular Weight409.61 g/mol
Exact Mass409.30
IUPAC Nameethyl (2Z,4E,8E)-2-(1-anilinoethylidene)-5,9,13-trimethyltetradeca-4,8,12-trienoate
SMILESCCOC(=O)/C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(/C)Nc1ccccc1
InChIInChI=1S/C27H39NO2/c1-7-30-27(29)26(24(6)28-25-17-9-8-10-18-25)20-19-23(5)16-12-15-22(4)14-11-13-21(2)3/h8-10,13,15,17-19,28H,7,11-12,14,16,20H2,1-6H3/b22-15+,23-19+,26-24-
InChIKeyREDNPQPYPJJWDP-VBINNWHOSA-N
XLogP7.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2Z,4E,8E)-2-(1-anilinoethylidene)-5,9,13-trimethyltetradeca-4,8,12-trienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-3-anilino-2-chlorobut-2-enoate
CID 11345456
ethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate
CID 88897643
ethyl (4E)-2-hydroxy-5,9-dimethyl-2-phenyldeca-4,8-dienoate
CID 102457391
ethyl 2-[(1Z)-2,6,10-trimethylundeca-1,5,9-trienyl]benzoate
CID 154133238
3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate
CID 140658272
ethyl (2Z,6E,10E)-2-chloro-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 168749422
ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 54120364
ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate
CID 10969697
ethyl (6Z)-7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 11086708
S-phenyl (3E)-4,8-dimethylnona-3,7-dienethioate
CID 10540304
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(3-sulfamoylphenyl)urea
CID 72932746
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E,8E)-2-(1-anilinoethylidene)-5,9,13-trimethyltetradeca-4,8,12-trienoate?
The IUPAC name of ethyl (2Z,4E,8E)-2-(1-anilinoethylidene)-5,9,13-trimethyltetradeca-4,8,12-trienoate (CID 73292064) is ethyl (2Z,4E,8E)-2-(1-anilinoethylidene)-5,9,13-trimethyltetradeca-4,8,12-trienoate.
What is the SMILES notation for ethyl (2Z,4E,8E)-2-(1-anilinoethylidene)-5,9,13-trimethyltetradeca-4,8,12-trienoate?
The canonical SMILES for ethyl (2Z,4E,8E)-2-(1-anilinoethylidene)-5,9,13-trimethyltetradeca-4,8,12-trienoate is CCOC(=O)/C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(/C)Nc1ccccc1.
What is the InChIKey of ethyl (2Z,4E,8E)-2-(1-anilinoethylidene)-5,9,13-trimethyltetradeca-4,8,12-trienoate?
The InChIKey is REDNPQPYPJJWDP-VBINNWHOSA-N. The full InChI is InChI=1S/C27H39NO2/c1-7-30-27(29)26(24(6)28-25-17-9-8-10-18-25)20-19-23(5)16-12-15-22(4)14-11-13-21(2)3/h8-10,13,15,17-19,28H,7,11-12,14,16,20H2,1-6H3/b22-15+,23-19+,26-24-.
What are the key properties of ethyl (2Z,4E,8E)-2-(1-anilinoethylidene)-5,9,13-trimethyltetradeca-4,8,12-trienoate?
ethyl (2Z,4E,8E)-2-(1-anilinoethylidene)-5,9,13-trimethyltetradeca-4,8,12-trienoate has a molecular weight of 409.61 g/mol, XLogP of 7.74, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E,8E)-2-(1-anilinoethylidene)-5,9,13-trimethyltetradeca-4,8,12-trienoate is sourced from PubChem (CID 73292064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).