octyl (2Z,4E)-5-(N-acetylanilino)-2-(trifluoromethyl)penta-2,4-dienoate

C22H28F3NO3 — CID 143968126

IUPACoctyl (2Z,4E)-5-(N-acetylanilino)-2-(trifluoromethyl)penta-2,4-dienoate
SMILESCCCCCCCCOC(=O)/C(=C/C=C/N(C(C)=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H28F3NO3/c1-3-4-5-6-7-11-17-29-21(28)20(22(23,24)25)15-12-16-26(18(2)27)19-13-9-8-10-14-19/h8-10,12-16H,3-7,11,17H2,1-2H3/b16-12+,20-15-
InChIKeyTZIRPPMYUXOKJR-PNGQTJDWSA-N
MW411.46 g/mol
LogP5.95
Rot. Bonds11

About octyl (2Z,4E)-5-(N-acetylanilino)-2-(trifluoromethyl)penta-2,4-dienoate

octyl (2Z,4E)-5-(N-acetylanilino)-2-(trifluoromethyl)penta-2,4-dienoate (PubChem CID 143968126) has the molecular formula C22H28F3NO3 and a molecular weight of 411.46 g/mol. Its IUPAC name is octyl (2Z,4E)-5-(N-acetylanilino)-2-(trifluoromethyl)penta-2,4-dienoate.

Molecular Properties

Compound Nameoctyl (2Z,4E)-5-(N-acetylanilino)-2-(trifluoromethyl)penta-2,4-dienoate
PubChem CID143968126
Molecular FormulaC22H28F3NO3
Molecular Weight411.46 g/mol
Exact Mass411.20
IUPAC Nameoctyl (2Z,4E)-5-(N-acetylanilino)-2-(trifluoromethyl)penta-2,4-dienoate
SMILESCCCCCCCCOC(=O)/C(=C/C=C/N(C(C)=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H28F3NO3/c1-3-4-5-6-7-11-17-29-21(28)20(22(23,24)25)15-12-16-26(18(2)27)19-13-9-8-10-14-19/h8-10,12-16H,3-7,11,17H2,1-2H3/b16-12+,20-15-
InChIKeyTZIRPPMYUXOKJR-PNGQTJDWSA-N
XLogP5.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.95
H-Bond Donors ≤ 50
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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Related Compounds

octyl 2-oxo-2-(N-phenylanilino)acetate
CID 141196230
octyl (2Z,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate
CID 54397990
hexyl 2-methyl-3-phenylprop-2-enoate
CID 174586254
octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 59996529
octyl N-amino-N-phenylcarbamate
CID 174873425
hexyl N-[(N-hexoxycarbonylanilino)methyl]-N-phenylcarbamate
CID 91468455
4-(N-tetradecoxyanilino)benzamide
CID 174322917
decyl 2-methoxy-3-phenylprop-2-enoate
CID 164571010
1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916
1-O-dodecyl 2-O-(2-phenylethyl) oxalate
CID 6421914
N-(pentoxycarbamoyl)-N-phenylformamide
CID 175086936
dodecyl benzoate;nickel(2+);bis(2,2,2-trifluoroacetate)
CID 161352792

Frequently Asked Questions

What is the IUPAC name of octyl (2Z,4E)-5-(N-acetylanilino)-2-(trifluoromethyl)penta-2,4-dienoate?
The IUPAC name of octyl (2Z,4E)-5-(N-acetylanilino)-2-(trifluoromethyl)penta-2,4-dienoate (CID 143968126) is octyl (2Z,4E)-5-(N-acetylanilino)-2-(trifluoromethyl)penta-2,4-dienoate.
What is the SMILES notation for octyl (2Z,4E)-5-(N-acetylanilino)-2-(trifluoromethyl)penta-2,4-dienoate?
The canonical SMILES for octyl (2Z,4E)-5-(N-acetylanilino)-2-(trifluoromethyl)penta-2,4-dienoate is CCCCCCCCOC(=O)/C(=C/C=C/N(C(C)=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of octyl (2Z,4E)-5-(N-acetylanilino)-2-(trifluoromethyl)penta-2,4-dienoate?
The InChIKey is TZIRPPMYUXOKJR-PNGQTJDWSA-N. The full InChI is InChI=1S/C22H28F3NO3/c1-3-4-5-6-7-11-17-29-21(28)20(22(23,24)25)15-12-16-26(18(2)27)19-13-9-8-10-14-19/h8-10,12-16H,3-7,11,17H2,1-2H3/b16-12+,20-15-.
What are the key properties of octyl (2Z,4E)-5-(N-acetylanilino)-2-(trifluoromethyl)penta-2,4-dienoate?
octyl (2Z,4E)-5-(N-acetylanilino)-2-(trifluoromethyl)penta-2,4-dienoate has a molecular weight of 411.46 g/mol, XLogP of 5.95, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2Z,4E)-5-(N-acetylanilino)-2-(trifluoromethyl)penta-2,4-dienoate is sourced from PubChem (CID 143968126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).