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

C14H14FNO — CID 142810880

IUPAC4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole
SMILESC=C/C(F)=C(\C=C/C)c1nc(C=C)c(C=C)o1
InChIInChI=1S/C14H14FNO/c1-5-9-10(11(15)6-2)14-16-12(7-3)13(8-4)17-14/h5-9H,2-4H2,1H3/b9-5-,11-10-
InChIKeyFCXKWTFUBXGTDI-XSDWEOAISA-N
MW231.27 g/mol
LogP4.40
Rot. Bonds5

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

4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole (PubChem CID 142810880) has the molecular formula C14H14FNO and a molecular weight of 231.27 g/mol. Its IUPAC name is 4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole.

Molecular Properties

Compound Name4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole
PubChem CID142810880
Molecular FormulaC14H14FNO
Molecular Weight231.27 g/mol
Exact Mass231.11
IUPAC Name4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole
SMILESC=C/C(F)=C(\C=C/C)c1nc(C=C)c(C=C)o1
InChIInChI=1S/C14H14FNO/c1-5-9-10(11(15)6-2)14-16-12(7-3)13(8-4)17-14/h5-9H,2-4H2,1H3/b9-5-,11-10-
InChIKeyFCXKWTFUBXGTDI-XSDWEOAISA-N
XLogP4.40
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 54.40
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

4-Ethenyl-2,5-dimethyl-1,3-oxazole
CID 15176132
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

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?
The IUPAC name of 4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole (CID 142810880) is 4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole.
What is the SMILES notation for 4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole?
The canonical SMILES for 4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole is C=C/C(F)=C(\C=C/C)c1nc(C=C)c(C=C)o1.
What is the InChIKey of 4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole?
The InChIKey is FCXKWTFUBXGTDI-XSDWEOAISA-N. The full InChI is InChI=1S/C14H14FNO/c1-5-9-10(11(15)6-2)14-16-12(7-3)13(8-4)17-14/h5-9H,2-4H2,1H3/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?
4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole has a molecular weight of 231.27 g/mol, XLogP of 4.40, 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 is sourced from PubChem (CID 142810880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).