4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole;ethane

C20H32FNO — CID 142810879

IUPAC4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole;ethane
SMILESC=C/C(F)=C(\C=C/C)c1nc(C=C)c(C=C)o1.CC.CC.CC
InChIInChI=1S/C14H14FNO.3C2H6/c1-5-9-10(11(15)6-2)14-16-12(7-3)13(8-4)17-14;3*1-2/h5-9H,2-4H2,1H3;3*1-2H3/b9-5-,11-10-;;;
InChIKeyPPWCGPGGQCZBQC-DDLOGZEZSA-N
MW321.48 g/mol
LogP7.48
Rot. Bonds5

About 4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole;ethane

4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole;ethane (PubChem CID 142810879) has the molecular formula C20H32FNO and a molecular weight of 321.48 g/mol. Its IUPAC name is 4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole;ethane.

Molecular Properties

Compound Name4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole;ethane
PubChem CID142810879
Molecular FormulaC20H32FNO
Molecular Weight321.48 g/mol
Exact Mass321.25
IUPAC Name4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole;ethane
SMILESC=C/C(F)=C(\C=C/C)c1nc(C=C)c(C=C)o1.CC.CC.CC
InChIInChI=1S/C14H14FNO.3C2H6/c1-5-9-10(11(15)6-2)14-16-12(7-3)13(8-4)17-14;3*1-2/h5-9H,2-4H2,1H3;3*1-2H3/b9-5-,11-10-;;;
InChIKeyPPWCGPGGQCZBQC-DDLOGZEZSA-N
XLogP7.48
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.48
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(5-Fluoro-6-methylhepta-2,4,6-trien-3-yl)-2,4-dimethyl-1,3-oxazole
CID 91492923
5-[(Z)-3-fluoroprop-1-enyl]-2,4-dimethyl-1,3-oxazole
CID 141904051
4-Ethyl-2-(4-fluorocyclohepta-1,3,5-trien-1-yl)-5-methyl-1,3-oxazole
CID 142936356
5-(bromomethyl)-4-methyl-2-[(3E,5Z)-8,8,8-trifluoroocta-1,3,5-trien-4-yl]-1,3-oxazole
CID 143640541
5-(Bromomethyl)-4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-oxazole
CID 143640612
2,5-bis(ethenyl)-4-[(Z)-4-(2-fluoroethoxy)but-2-enyl]-1,3-oxazole
CID 143707719
1,1-difluoroethane;(E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine
CID 143882372
2-(4-fluorocyclohepta-1,3,6-trien-1-yl)-5-methyl-4-[(2E)-penta-2,4-dien-2-yl]-1,3-oxazole
CID 144879705
6-methyl-6-propan-2-yl-2-[(2Z,4E,6Z)-10,10,10-trifluorodeca-2,4,6-trien-5-yl]cyclohepta[d][1,3]oxazole
CID 166687913
5-Ethenyl-4-(fluoromethyl)-2-methyl-1,3-oxazole
CID 166923913
5-ethenyl-2-propan-2-yl-4-[(1Z,3E)-5,5,5-trifluoropenta-1,3-dienyl]-1,3-oxazole
CID 167089457
(2E,4E)-4-[5-methyl-4-[(1E)-2-(trifluoromethyl)penta-1,3-dienyl]-1,3-oxazol-2-yl]hepta-2,4,6-trien-3-ol
CID 173472453

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole;ethane?
The IUPAC name of 4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole;ethane (CID 142810879) is 4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole;ethane.
What is the SMILES notation for 4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole;ethane?
The canonical SMILES for 4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole;ethane is C=C/C(F)=C(\C=C/C)c1nc(C=C)c(C=C)o1.CC.CC.CC.
What is the InChIKey of 4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole;ethane?
The InChIKey is PPWCGPGGQCZBQC-DDLOGZEZSA-N. The full InChI is InChI=1S/C14H14FNO.3C2H6/c1-5-9-10(11(15)6-2)14-16-12(7-3)13(8-4)17-14;3*1-2/h5-9H,2-4H2,1H3;3*1-2H3/b9-5-,11-10-;;;.
What are the key properties of 4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole;ethane?
4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole;ethane has a molecular weight of 321.48 g/mol, XLogP of 7.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole;ethane is sourced from PubChem (CID 142810879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).