(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

C17H18F3NO2 — CID 173472453

IUPAC(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
SMILESC=C/C=C(C(\O)=C/C)/c1nc(/C=C(\C=CC)C(F)(F)F)c(C)o1
InChIInChI=1S/C17H18F3NO2/c1-5-8-12(17(18,19)20)10-14-11(4)23-16(21-14)13(9-6-2)15(22)7-3/h5-10,22H,2H2,1,3-4H3/b8-5?,12-10+,13-9+,15-7+
InChIKeyRYTQZTDXPNDJGU-KAFJNBTQSA-N
MW325.33 g/mol
LogP5.54
Rot. Bonds5

About (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

(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 (PubChem CID 173472453) has the molecular formula C17H18F3NO2 and a molecular weight of 325.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID173472453
Molecular FormulaC17H18F3NO2
Molecular Weight325.33 g/mol
Exact Mass325.13
IUPAC Name(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
SMILESC=C/C=C(C(\O)=C/C)/c1nc(/C=C(\C=CC)C(F)(F)F)c(C)o1
InChIInChI=1S/C17H18F3NO2/c1-5-8-12(17(18,19)20)10-14-11(4)23-16(21-14)13(9-6-2)15(22)7-3/h5-10,22H,2H2,1,3-4H3/b8-5?,12-10+,13-9+,15-7+
InChIKeyRYTQZTDXPNDJGU-KAFJNBTQSA-N
XLogP5.54
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.33
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-[(Z)-3-fluoroprop-1-enyl]-2,4-dimethyl-1,3-oxazole
CID 141904051
(Z)-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]but-1-en-1-ol
CID 143671860
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
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-2-propan-2-yl-4-[(1Z,3E)-5,5,5-trifluoropenta-1,3-dienyl]-1,3-oxazole
CID 167089457
(E)-2-methyl-4-[5-methyl-4-(trifluoromethyl)-1,3-oxazol-2-yl]but-3-en-2-ol
CID 169163187
(E)-3-(2,5-dimethyl-1,3-oxazol-4-yl)prop-2-enoic acid
CID 57486041
4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole
CID 142810880
(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 143882373
4,5-Dimethyl-2-[3-(trifluoromethyl)benzene-5-id-1-yl]-1,3-oxazole;fermium
CID 162549856
3-(2,5-Dimethyl-1,3-oxazol-4-yl)prop-2-enoic acid
CID 66913348
2,4-dimethyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-oxazole
CID 88901131

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C/C=C(C(\O)=C/C)/c1nc(/C=C(\C=CC)C(F)(F)F)c(C)o1.
What is the InChIKey of (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?
The InChIKey is RYTQZTDXPNDJGU-KAFJNBTQSA-N. The full InChI is InChI=1S/C17H18F3NO2/c1-5-8-12(17(18,19)20)10-14-11(4)23-16(21-14)13(9-6-2)15(22)7-3/h5-10,22H,2H2,1,3-4H3/b8-5?,12-10+,13-9+,15-7+.
What are the key properties of (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?
(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 has a molecular weight of 325.33 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 173472453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).