(2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3,5-dimethyl-N-(2-methylpropyl)undeca-2,4-dienamide

C26H35F6NO2 — CID 15766806

IUPAC(2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3,5-dimethyl-N-(2-methylpropyl)undeca-2,4-dienamide
SMILESCC(=C\C(=O)NCC(C)C)/C=C(\C)CCCCCCOCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H35F6NO2/c1-18(2)16-33-24(34)12-20(4)11-19(3)9-7-5-6-8-10-35-17-21-13-22(25(27,28)29)15-23(14-21)26(30,31)32/h11-15,18H,5-10,16-17H2,1-4H3,(H,33,34)/b19-11+,20-12+
InChIKeyPWIKPLGYHWEKFV-AYKLPDECSA-N
MW507.56 g/mol
LogP7.86
Rot. Bonds13

About (2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3,5-dimethyl-N-(2-methylpropyl)undeca-2,4-dienamide

(2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3,5-dimethyl-N-(2-methylpropyl)undeca-2,4-dienamide (PubChem CID 15766806) has the molecular formula C26H35F6NO2 and a molecular weight of 507.56 g/mol. Its IUPAC name is (2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3,5-dimethyl-N-(2-methylpropyl)undeca-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3,5-dimethyl-N-(2-methylpropyl)undeca-2,4-dienamide
PubChem CID15766806
Molecular FormulaC26H35F6NO2
Molecular Weight507.56 g/mol
Exact Mass507.26
IUPAC Name(2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3,5-dimethyl-N-(2-methylpropyl)undeca-2,4-dienamide
SMILESCC(=C\C(=O)NCC(C)C)/C=C(\C)CCCCCCOCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H35F6NO2/c1-18(2)16-33-24(34)12-20(4)11-19(3)9-7-5-6-8-10-35-17-21-13-22(25(27,28)29)15-23(14-21)26(30,31)32/h11-15,18H,5-10,16-17H2,1-4H3,(H,33,34)/b19-11+,20-12+
InChIKeyPWIKPLGYHWEKFV-AYKLPDECSA-N
XLogP7.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 57.86
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-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3,5-dimethyl-N-(2-methylpropyl)undeca-2,4-dienamide?
The IUPAC name of (2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3,5-dimethyl-N-(2-methylpropyl)undeca-2,4-dienamide (CID 15766806) is (2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3,5-dimethyl-N-(2-methylpropyl)undeca-2,4-dienamide.
What is the SMILES notation for (2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3,5-dimethyl-N-(2-methylpropyl)undeca-2,4-dienamide?
The canonical SMILES for (2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3,5-dimethyl-N-(2-methylpropyl)undeca-2,4-dienamide is CC(=C\C(=O)NCC(C)C)/C=C(\C)CCCCCCOCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3,5-dimethyl-N-(2-methylpropyl)undeca-2,4-dienamide?
The InChIKey is PWIKPLGYHWEKFV-AYKLPDECSA-N. The full InChI is InChI=1S/C26H35F6NO2/c1-18(2)16-33-24(34)12-20(4)11-19(3)9-7-5-6-8-10-35-17-21-13-22(25(27,28)29)15-23(14-21)26(30,31)32/h11-15,18H,5-10,16-17H2,1-4H3,(H,33,34)/b19-11+,20-12+.
What are the key properties of (2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3,5-dimethyl-N-(2-methylpropyl)undeca-2,4-dienamide?
(2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3,5-dimethyl-N-(2-methylpropyl)undeca-2,4-dienamide has a molecular weight of 507.56 g/mol, XLogP of 7.86, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3,5-dimethyl-N-(2-methylpropyl)undeca-2,4-dienamide is sourced from PubChem (CID 15766806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).