(2E,4E)-11-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide

C25H33F6NO2 — CID 19812066

IUPAC(2E,4E)-11-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide
SMILESCC(/C=C/CCCCCCOCc1ccc(C(F)(F)F)cc1C(F)(F)F)=C\C(=O)NCC(C)C
InChIInChI=1S/C25H33F6NO2/c1-18(2)16-32-23(33)14-19(3)10-8-6-4-5-7-9-13-34-17-20-11-12-21(24(26,27)28)15-22(20)25(29,30)31/h8,10-12,14-15,18H,4-7,9,13,16-17H2,1-3H3,(H,32,33)/b10-8+,19-14+
InChIKeySVVRXYIGYYXFEA-IWOONXLGSA-N
MW493.53 g/mol
LogP7.47
Rot. Bonds13

About (2E,4E)-11-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide

(2E,4E)-11-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide (PubChem CID 19812066) has the molecular formula C25H33F6NO2 and a molecular weight of 493.53 g/mol. Its IUPAC name is (2E,4E)-11-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-11-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide
PubChem CID19812066
Molecular FormulaC25H33F6NO2
Molecular Weight493.53 g/mol
Exact Mass493.24
IUPAC Name(2E,4E)-11-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide
SMILESCC(/C=C/CCCCCCOCc1ccc(C(F)(F)F)cc1C(F)(F)F)=C\C(=O)NCC(C)C
InChIInChI=1S/C25H33F6NO2/c1-18(2)16-32-23(33)14-19(3)10-8-6-4-5-7-9-13-34-17-20-11-12-21(24(26,27)28)15-22(20)25(29,30)31/h8,10-12,14-15,18H,4-7,9,13,16-17H2,1-3H3,(H,32,33)/b10-8+,19-14+
InChIKeySVVRXYIGYYXFEA-IWOONXLGSA-N
XLogP7.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2E,4E)-11-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide?
The IUPAC name of (2E,4E)-11-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide (CID 19812066) is (2E,4E)-11-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide.
What is the SMILES notation for (2E,4E)-11-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide?
The canonical SMILES for (2E,4E)-11-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide is CC(/C=C/CCCCCCOCc1ccc(C(F)(F)F)cc1C(F)(F)F)=C\C(=O)NCC(C)C.
What is the InChIKey of (2E,4E)-11-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide?
The InChIKey is SVVRXYIGYYXFEA-IWOONXLGSA-N. The full InChI is InChI=1S/C25H33F6NO2/c1-18(2)16-32-23(33)14-19(3)10-8-6-4-5-7-9-13-34-17-20-11-12-21(24(26,27)28)15-22(20)25(29,30)31/h8,10-12,14-15,18H,4-7,9,13,16-17H2,1-3H3,(H,32,33)/b10-8+,19-14+.
What are the key properties of (2E,4E)-11-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide?
(2E,4E)-11-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide has a molecular weight of 493.53 g/mol, XLogP of 7.47, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-11-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide is sourced from PubChem (CID 19812066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).