4-cyclohexa-1,3-dien-1-yl-5-[(1E,6Z)-cycloocta-1,6-dien-1-yl]-2-methyl-1,3-oxazole

C18H21NO — CID 142839575

IUPAC4-cyclohexa-1,3-dien-1-yl-5-[(1E,6Z)-cycloocta-1,6-dien-1-yl]-2-methyl-1,3-oxazole
SMILESCc1nc(C2=CC=CCC2)c(/C2=C/CCC/C=C\C2)o1
InChIInChI=1S/C18H21NO/c1-14-19-17(15-10-8-5-9-11-15)18(20-14)16-12-6-3-2-4-7-13-16/h3,5-6,8,10,13H,2,4,7,9,11-12H2,1H3/b6-3-,16-13+
InChIKeyXEQAFJMFWOOSGJ-GTRGNCHWSA-N
MW267.37 g/mol
LogP5.23
Rot. Bonds2

About 4-cyclohexa-1,3-dien-1-yl-5-[(1E,6Z)-cycloocta-1,6-dien-1-yl]-2-methyl-1,3-oxazole

4-cyclohexa-1,3-dien-1-yl-5-[(1E,6Z)-cycloocta-1,6-dien-1-yl]-2-methyl-1,3-oxazole (PubChem CID 142839575) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-yl-5-[(1E,6Z)-cycloocta-1,6-dien-1-yl]-2-methyl-1,3-oxazole.

Molecular Properties

Compound Name4-cyclohexa-1,3-dien-1-yl-5-[(1E,6Z)-cycloocta-1,6-dien-1-yl]-2-methyl-1,3-oxazole
PubChem CID142839575
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name4-cyclohexa-1,3-dien-1-yl-5-[(1E,6Z)-cycloocta-1,6-dien-1-yl]-2-methyl-1,3-oxazole
SMILESCc1nc(C2=CC=CCC2)c(/C2=C/CCC/C=C\C2)o1
InChIInChI=1S/C18H21NO/c1-14-19-17(15-10-8-5-9-11-15)18(20-14)16-12-6-3-2-4-7-13-16/h3,5-6,8,10,13H,2,4,7,9,11-12H2,1H3/b6-3-,16-13+
InChIKeyXEQAFJMFWOOSGJ-GTRGNCHWSA-N
XLogP5.23
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.37
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

O-[[6-methyl-4-[4-methyl-2-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-1,3-oxazol-5-yl]cyclohexa-1,3-dien-1-yl]methyl]hydroxylamine
CID 68023441
2-(5-Ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-7-methyl-5-(trifluoromethyl)-8,9-dihydrocycloocta[d][1,3]oxazole
CID 123637538
4-Methyl-5-(2-methylidenebut-3-enyl)-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole
CID 134580655
4-Cyclohexyl-5-(5-fluoro-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2-methyl-1,3-oxazole
CID 142195630
Ethane;2-methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole
CID 142292477
2-Methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole
CID 142292478
2-(4-fluorocyclohepta-1,3,6-trien-1-yl)-5-methyl-4-[(2E)-penta-2,4-dien-2-yl]-1,3-oxazole
CID 144879705
5-[(E)-2-(4-tert-butylcyclohexen-1-yl)ethenyl]-2,4-dicyclopropyl-1,3-oxazole
CID 178339217
4-Ethyl-2-(4-fluorocyclohepta-1,3-dien-1-yl)-5-methyl-1,3-oxazole
CID 142936155
(1E,3Z)-2-fluoro-3-[5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazol-2-yl]hexa-1,3-dien-1-amine
CID 162558482
2-[(2E,4Z,6E)-6-cyclopropyl-3-fluoronona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 178040105
2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 178040376

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,3-dien-1-yl-5-[(1E,6Z)-cycloocta-1,6-dien-1-yl]-2-methyl-1,3-oxazole?
The IUPAC name of 4-cyclohexa-1,3-dien-1-yl-5-[(1E,6Z)-cycloocta-1,6-dien-1-yl]-2-methyl-1,3-oxazole (CID 142839575) is 4-cyclohexa-1,3-dien-1-yl-5-[(1E,6Z)-cycloocta-1,6-dien-1-yl]-2-methyl-1,3-oxazole.
What is the SMILES notation for 4-cyclohexa-1,3-dien-1-yl-5-[(1E,6Z)-cycloocta-1,6-dien-1-yl]-2-methyl-1,3-oxazole?
The canonical SMILES for 4-cyclohexa-1,3-dien-1-yl-5-[(1E,6Z)-cycloocta-1,6-dien-1-yl]-2-methyl-1,3-oxazole is Cc1nc(C2=CC=CCC2)c(/C2=C/CCC/C=C\C2)o1.
What is the InChIKey of 4-cyclohexa-1,3-dien-1-yl-5-[(1E,6Z)-cycloocta-1,6-dien-1-yl]-2-methyl-1,3-oxazole?
The InChIKey is XEQAFJMFWOOSGJ-GTRGNCHWSA-N. The full InChI is InChI=1S/C18H21NO/c1-14-19-17(15-10-8-5-9-11-15)18(20-14)16-12-6-3-2-4-7-13-16/h3,5-6,8,10,13H,2,4,7,9,11-12H2,1H3/b6-3-,16-13+.
What are the key properties of 4-cyclohexa-1,3-dien-1-yl-5-[(1E,6Z)-cycloocta-1,6-dien-1-yl]-2-methyl-1,3-oxazole?
4-cyclohexa-1,3-dien-1-yl-5-[(1E,6Z)-cycloocta-1,6-dien-1-yl]-2-methyl-1,3-oxazole has a molecular weight of 267.37 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,3-dien-1-yl-5-[(1E,6Z)-cycloocta-1,6-dien-1-yl]-2-methyl-1,3-oxazole is sourced from PubChem (CID 142839575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).