ethyl (2E,4E)-5-[4-(16,16,16-trifluorohexadecylamino)phenyl]penta-2,4-dienoate

C29H44F3NO2 — CID 20549305

IUPACethyl (2E,4E)-5-[4-(16,16,16-trifluorohexadecylamino)phenyl]penta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/c1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C29H44F3NO2/c1-2-35-28(34)19-15-14-18-26-20-22-27(23-21-26)33-25-17-13-11-9-7-5-3-4-6-8-10-12-16-24-29(30,31)32/h14-15,18-23,33H,2-13,16-17,24-25H2,1H3/b18-14+,19-15+
InChIKeyVLSRCWHLFULAQG-JSAVKQRWSA-N
MW495.67 g/mol
LogP9.25
Rot. Bonds20

About ethyl (2E,4E)-5-[4-(16,16,16-trifluorohexadecylamino)phenyl]penta-2,4-dienoate

ethyl (2E,4E)-5-[4-(16,16,16-trifluorohexadecylamino)phenyl]penta-2,4-dienoate (PubChem CID 20549305) has the molecular formula C29H44F3NO2 and a molecular weight of 495.67 g/mol. Its IUPAC name is ethyl (2E,4E)-5-[4-(16,16,16-trifluorohexadecylamino)phenyl]penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-[4-(16,16,16-trifluorohexadecylamino)phenyl]penta-2,4-dienoate
PubChem CID20549305
Molecular FormulaC29H44F3NO2
Molecular Weight495.67 g/mol
Exact Mass495.33
IUPAC Nameethyl (2E,4E)-5-[4-(16,16,16-trifluorohexadecylamino)phenyl]penta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/c1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C29H44F3NO2/c1-2-35-28(34)19-15-14-18-26-20-22-27(23-21-26)33-25-17-13-11-9-7-5-3-4-6-8-10-12-16-24-29(30,31)32/h14-15,18-23,33H,2-13,16-17,24-25H2,1H3/b18-14+,19-15+
InChIKeyVLSRCWHLFULAQG-JSAVKQRWSA-N
XLogP9.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-[4-(16,16,16-trifluorohexadecylamino)phenyl]penta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-[4-(16,16,16-trifluorohexadecylamino)phenyl]penta-2,4-dienoate (CID 20549305) is ethyl (2E,4E)-5-[4-(16,16,16-trifluorohexadecylamino)phenyl]penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-[4-(16,16,16-trifluorohexadecylamino)phenyl]penta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-[4-(16,16,16-trifluorohexadecylamino)phenyl]penta-2,4-dienoate is CCOC(=O)/C=C/C=C/c1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1.
What is the InChIKey of ethyl (2E,4E)-5-[4-(16,16,16-trifluorohexadecylamino)phenyl]penta-2,4-dienoate?
The InChIKey is VLSRCWHLFULAQG-JSAVKQRWSA-N. The full InChI is InChI=1S/C29H44F3NO2/c1-2-35-28(34)19-15-14-18-26-20-22-27(23-21-26)33-25-17-13-11-9-7-5-3-4-6-8-10-12-16-24-29(30,31)32/h14-15,18-23,33H,2-13,16-17,24-25H2,1H3/b18-14+,19-15+.
What are the key properties of ethyl (2E,4E)-5-[4-(16,16,16-trifluorohexadecylamino)phenyl]penta-2,4-dienoate?
ethyl (2E,4E)-5-[4-(16,16,16-trifluorohexadecylamino)phenyl]penta-2,4-dienoate has a molecular weight of 495.67 g/mol, XLogP of 9.25, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-[4-(16,16,16-trifluorohexadecylamino)phenyl]penta-2,4-dienoate is sourced from PubChem (CID 20549305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).