2-[(2E,4Z)-6-(4-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-3-yl]-5-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazole

C23H25F3N2O — CID 162559985

IUPAC2-[(2E,4Z)-6-(4-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-3-yl]-5-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazole
SMILESC/C=C(\C=C/CC1=CCC(C)C=C1)c1nnc(C2(C)C=CC(C(F)(F)F)=CC2)o1
InChIInChI=1S/C23H25F3N2O/c1-4-18(7-5-6-17-10-8-16(2)9-11-17)20-27-28-21(29-20)22(3)14-12-19(13-15-22)23(24,25)26/h4-5,7-8,10-14,16H,6,9,15H2,1-3H3/b7-5-,18-4+
InChIKeyIGVRRMYKMRSDFP-IEEHNQBISA-N
MW402.46 g/mol
LogP6.65
Rot. Bonds5

About 2-[(2E,4Z)-6-(4-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-3-yl]-5-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazole

2-[(2E,4Z)-6-(4-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-3-yl]-5-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazole (PubChem CID 162559985) has the molecular formula C23H25F3N2O and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-[(2E,4Z)-6-(4-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-3-yl]-5-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2E,4Z)-6-(4-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-3-yl]-5-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazole
PubChem CID162559985
Molecular FormulaC23H25F3N2O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name2-[(2E,4Z)-6-(4-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-3-yl]-5-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazole
SMILESC/C=C(\C=C/CC1=CCC(C)C=C1)c1nnc(C2(C)C=CC(C(F)(F)F)=CC2)o1
InChIInChI=1S/C23H25F3N2O/c1-4-18(7-5-6-17-10-8-16(2)9-11-17)20-27-28-21(29-20)22(3)14-12-19(13-15-22)23(24,25)26/h4-5,7-8,10-14,16H,6,9,15H2,1-3H3/b7-5-,18-4+
InChIKeyIGVRRMYKMRSDFP-IEEHNQBISA-N
XLogP6.65
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z)-6-(4-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-3-yl]-5-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(2E,4Z)-6-(4-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-3-yl]-5-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazole (CID 162559985) is 2-[(2E,4Z)-6-(4-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-3-yl]-5-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2E,4Z)-6-(4-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-3-yl]-5-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2E,4Z)-6-(4-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-3-yl]-5-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazole is C/C=C(\C=C/CC1=CCC(C)C=C1)c1nnc(C2(C)C=CC(C(F)(F)F)=CC2)o1.
What is the InChIKey of 2-[(2E,4Z)-6-(4-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-3-yl]-5-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazole?
The InChIKey is IGVRRMYKMRSDFP-IEEHNQBISA-N. The full InChI is InChI=1S/C23H25F3N2O/c1-4-18(7-5-6-17-10-8-16(2)9-11-17)20-27-28-21(29-20)22(3)14-12-19(13-15-22)23(24,25)26/h4-5,7-8,10-14,16H,6,9,15H2,1-3H3/b7-5-,18-4+.
What are the key properties of 2-[(2E,4Z)-6-(4-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-3-yl]-5-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazole?
2-[(2E,4Z)-6-(4-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-3-yl]-5-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazole has a molecular weight of 402.46 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z)-6-(4-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-3-yl]-5-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 162559985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).