(2E,4E)-3-methyl-N-(2-methylpropyl)-12-[4-(trifluoromethyl)quinolin-2-yl]oxydodeca-2,4-dienamide

C27H35F3N2O2 — CID 19898627

IUPAC(2E,4E)-3-methyl-N-(2-methylpropyl)-12-[4-(trifluoromethyl)quinolin-2-yl]oxydodeca-2,4-dienamide
SMILESCC(/C=C/CCCCCCCOc1cc(C(F)(F)F)c2ccccc2n1)=C\C(=O)NCC(C)C
InChIInChI=1S/C27H35F3N2O2/c1-20(2)19-31-25(33)17-21(3)13-9-7-5-4-6-8-12-16-34-26-18-23(27(28,29)30)22-14-10-11-15-24(22)32-26/h9-11,13-15,17-18,20H,4-8,12,16,19H2,1-3H3,(H,31,33)/b13-9+,21-17+
InChIKeyAAJNBFUGXAOJON-OIKYDZLHSA-N
MW476.58 g/mol
LogP7.25
Rot. Bonds13

About (2E,4E)-3-methyl-N-(2-methylpropyl)-12-[4-(trifluoromethyl)quinolin-2-yl]oxydodeca-2,4-dienamide

(2E,4E)-3-methyl-N-(2-methylpropyl)-12-[4-(trifluoromethyl)quinolin-2-yl]oxydodeca-2,4-dienamide (PubChem CID 19898627) has the molecular formula C27H35F3N2O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is (2E,4E)-3-methyl-N-(2-methylpropyl)-12-[4-(trifluoromethyl)quinolin-2-yl]oxydodeca-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-3-methyl-N-(2-methylpropyl)-12-[4-(trifluoromethyl)quinolin-2-yl]oxydodeca-2,4-dienamide
PubChem CID19898627
Molecular FormulaC27H35F3N2O2
Molecular Weight476.58 g/mol
Exact Mass476.27
IUPAC Name(2E,4E)-3-methyl-N-(2-methylpropyl)-12-[4-(trifluoromethyl)quinolin-2-yl]oxydodeca-2,4-dienamide
SMILESCC(/C=C/CCCCCCCOc1cc(C(F)(F)F)c2ccccc2n1)=C\C(=O)NCC(C)C
InChIInChI=1S/C27H35F3N2O2/c1-20(2)19-31-25(33)17-21(3)13-9-7-5-4-6-8-12-16-34-26-18-23(27(28,29)30)22-14-10-11-15-24(22)32-26/h9-11,13-15,17-18,20H,4-8,12,16,19H2,1-3H3,(H,31,33)/b13-9+,21-17+
InChIKeyAAJNBFUGXAOJON-OIKYDZLHSA-N
XLogP7.25
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 57.25
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 (2E,4E)-3-methyl-N-(2-methylpropyl)-12-[4-(trifluoromethyl)quinolin-2-yl]oxydodeca-2,4-dienamide?
The IUPAC name of (2E,4E)-3-methyl-N-(2-methylpropyl)-12-[4-(trifluoromethyl)quinolin-2-yl]oxydodeca-2,4-dienamide (CID 19898627) is (2E,4E)-3-methyl-N-(2-methylpropyl)-12-[4-(trifluoromethyl)quinolin-2-yl]oxydodeca-2,4-dienamide.
What is the SMILES notation for (2E,4E)-3-methyl-N-(2-methylpropyl)-12-[4-(trifluoromethyl)quinolin-2-yl]oxydodeca-2,4-dienamide?
The canonical SMILES for (2E,4E)-3-methyl-N-(2-methylpropyl)-12-[4-(trifluoromethyl)quinolin-2-yl]oxydodeca-2,4-dienamide is CC(/C=C/CCCCCCCOc1cc(C(F)(F)F)c2ccccc2n1)=C\C(=O)NCC(C)C.
What is the InChIKey of (2E,4E)-3-methyl-N-(2-methylpropyl)-12-[4-(trifluoromethyl)quinolin-2-yl]oxydodeca-2,4-dienamide?
The InChIKey is AAJNBFUGXAOJON-OIKYDZLHSA-N. The full InChI is InChI=1S/C27H35F3N2O2/c1-20(2)19-31-25(33)17-21(3)13-9-7-5-4-6-8-12-16-34-26-18-23(27(28,29)30)22-14-10-11-15-24(22)32-26/h9-11,13-15,17-18,20H,4-8,12,16,19H2,1-3H3,(H,31,33)/b13-9+,21-17+.
What are the key properties of (2E,4E)-3-methyl-N-(2-methylpropyl)-12-[4-(trifluoromethyl)quinolin-2-yl]oxydodeca-2,4-dienamide?
(2E,4E)-3-methyl-N-(2-methylpropyl)-12-[4-(trifluoromethyl)quinolin-2-yl]oxydodeca-2,4-dienamide has a molecular weight of 476.58 g/mol, XLogP of 7.25, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-methyl-N-(2-methylpropyl)-12-[4-(trifluoromethyl)quinolin-2-yl]oxydodeca-2,4-dienamide is sourced from PubChem (CID 19898627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).