(Z)-N-[4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylidenehex-3-enamide

C22H26F3NO — CID 163711623

IUPAC(Z)-N-[4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylidenehex-3-enamide
SMILESC=C(/C=C\CC)C(=O)NC1=CC=C(C2=C(C)CC(C)C=C2)C(C(F)(F)F)C1
InChIInChI=1S/C22H26F3NO/c1-5-6-7-15(3)21(27)26-17-9-11-19(20(13-17)22(23,24)25)18-10-8-14(2)12-16(18)4/h6-11,14,20H,3,5,12-13H2,1-2,4H3,(H,26,27)/b7-6-
InChIKeyKJTDESATAMIZJJ-SREVYHEPSA-N
MW377.45 g/mol
LogP5.93
Rot. Bonds5

About (Z)-N-[4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylidenehex-3-enamide

(Z)-N-[4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylidenehex-3-enamide (PubChem CID 163711623) has the molecular formula C22H26F3NO and a molecular weight of 377.45 g/mol. Its IUPAC name is (Z)-N-[4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylidenehex-3-enamide.

Molecular Properties

Compound Name(Z)-N-[4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylidenehex-3-enamide
PubChem CID163711623
Molecular FormulaC22H26F3NO
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name(Z)-N-[4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylidenehex-3-enamide
SMILESC=C(/C=C\CC)C(=O)NC1=CC=C(C2=C(C)CC(C)C=C2)C(C(F)(F)F)C1
InChIInChI=1S/C22H26F3NO/c1-5-6-7-15(3)21(27)26-17-9-11-19(20(13-17)22(23,24)25)18-10-8-14(2)12-16(18)4/h6-11,14,20H,3,5,12-13H2,1-2,4H3,(H,26,27)/b7-6-
InChIKeyKJTDESATAMIZJJ-SREVYHEPSA-N
XLogP5.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.45
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (Z)-N-[4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylidenehex-3-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylidenehex-3-enamide?
The IUPAC name of (Z)-N-[4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylidenehex-3-enamide (CID 163711623) is (Z)-N-[4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylidenehex-3-enamide.
What is the SMILES notation for (Z)-N-[4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylidenehex-3-enamide?
The canonical SMILES for (Z)-N-[4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylidenehex-3-enamide is C=C(/C=C\CC)C(=O)NC1=CC=C(C2=C(C)CC(C)C=C2)C(C(F)(F)F)C1.
What is the InChIKey of (Z)-N-[4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylidenehex-3-enamide?
The InChIKey is KJTDESATAMIZJJ-SREVYHEPSA-N. The full InChI is InChI=1S/C22H26F3NO/c1-5-6-7-15(3)21(27)26-17-9-11-19(20(13-17)22(23,24)25)18-10-8-14(2)12-16(18)4/h6-11,14,20H,3,5,12-13H2,1-2,4H3,(H,26,27)/b7-6-.
What are the key properties of (Z)-N-[4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylidenehex-3-enamide?
(Z)-N-[4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylidenehex-3-enamide has a molecular weight of 377.45 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylidenehex-3-enamide is sourced from PubChem (CID 163711623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).