4-[(1E)-1-fluoro-3-[(2Z,4Z)-1,1,3-trifluoro-2,5-dimethylhepta-2,4,6-trienoxy]buta-1,3-dienyl]-2-(trifluoromethyl)-3,6-dihydro-2H-pyran

C19H19F7O2 — CID 89259538

IUPAC4-[(1E)-1-fluoro-3-[(2Z,4Z)-1,1,3-trifluoro-2,5-dimethylhepta-2,4,6-trienoxy]buta-1,3-dienyl]-2-(trifluoromethyl)-3,6-dihydro-2H-pyran
SMILESC=C/C(C)=C\C(F)=C(/C)C(F)(F)OC(=C)/C=C(/F)C1=CCOC(C(F)(F)F)C1
InChIInChI=1S/C19H19F7O2/c1-5-11(2)8-15(20)13(4)19(25,26)28-12(3)9-16(21)14-6-7-27-17(10-14)18(22,23)24/h5-6,8-9,17H,1,3,7,10H2,2,4H3/b11-8-,15-13-,16-9+
InChIKeySCESGZISYZHLNL-JWDWRVSOSA-N
MW412.35 g/mol
LogP6.62
Rot. Bonds7

About 4-[(1E)-1-fluoro-3-[(2Z,4Z)-1,1,3-trifluoro-2,5-dimethylhepta-2,4,6-trienoxy]buta-1,3-dienyl]-2-(trifluoromethyl)-3,6-dihydro-2H-pyran

4-[(1E)-1-fluoro-3-[(2Z,4Z)-1,1,3-trifluoro-2,5-dimethylhepta-2,4,6-trienoxy]buta-1,3-dienyl]-2-(trifluoromethyl)-3,6-dihydro-2H-pyran (PubChem CID 89259538) has the molecular formula C19H19F7O2 and a molecular weight of 412.35 g/mol. Its IUPAC name is 4-[(1E)-1-fluoro-3-[(2Z,4Z)-1,1,3-trifluoro-2,5-dimethylhepta-2,4,6-trienoxy]buta-1,3-dienyl]-2-(trifluoromethyl)-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name4-[(1E)-1-fluoro-3-[(2Z,4Z)-1,1,3-trifluoro-2,5-dimethylhepta-2,4,6-trienoxy]buta-1,3-dienyl]-2-(trifluoromethyl)-3,6-dihydro-2H-pyran
PubChem CID89259538
Molecular FormulaC19H19F7O2
Molecular Weight412.35 g/mol
Exact Mass412.13
IUPAC Name4-[(1E)-1-fluoro-3-[(2Z,4Z)-1,1,3-trifluoro-2,5-dimethylhepta-2,4,6-trienoxy]buta-1,3-dienyl]-2-(trifluoromethyl)-3,6-dihydro-2H-pyran
SMILESC=C/C(C)=C\C(F)=C(/C)C(F)(F)OC(=C)/C=C(/F)C1=CCOC(C(F)(F)F)C1
InChIInChI=1S/C19H19F7O2/c1-5-11(2)8-15(20)13(4)19(25,26)28-12(3)9-16(21)14-6-7-27-17(10-14)18(22,23)24/h5-6,8-9,17H,1,3,7,10H2,2,4H3/b11-8-,15-13-,16-9+
InChIKeySCESGZISYZHLNL-JWDWRVSOSA-N
XLogP6.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.35
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-1-fluoro-3-[(2Z,4Z)-1,1,3-trifluoro-2,5-dimethylhepta-2,4,6-trienoxy]buta-1,3-dienyl]-2-(trifluoromethyl)-3,6-dihydro-2H-pyran?
The IUPAC name of 4-[(1E)-1-fluoro-3-[(2Z,4Z)-1,1,3-trifluoro-2,5-dimethylhepta-2,4,6-trienoxy]buta-1,3-dienyl]-2-(trifluoromethyl)-3,6-dihydro-2H-pyran (CID 89259538) is 4-[(1E)-1-fluoro-3-[(2Z,4Z)-1,1,3-trifluoro-2,5-dimethylhepta-2,4,6-trienoxy]buta-1,3-dienyl]-2-(trifluoromethyl)-3,6-dihydro-2H-pyran.
What is the SMILES notation for 4-[(1E)-1-fluoro-3-[(2Z,4Z)-1,1,3-trifluoro-2,5-dimethylhepta-2,4,6-trienoxy]buta-1,3-dienyl]-2-(trifluoromethyl)-3,6-dihydro-2H-pyran?
The canonical SMILES for 4-[(1E)-1-fluoro-3-[(2Z,4Z)-1,1,3-trifluoro-2,5-dimethylhepta-2,4,6-trienoxy]buta-1,3-dienyl]-2-(trifluoromethyl)-3,6-dihydro-2H-pyran is C=C/C(C)=C\C(F)=C(/C)C(F)(F)OC(=C)/C=C(/F)C1=CCOC(C(F)(F)F)C1.
What is the InChIKey of 4-[(1E)-1-fluoro-3-[(2Z,4Z)-1,1,3-trifluoro-2,5-dimethylhepta-2,4,6-trienoxy]buta-1,3-dienyl]-2-(trifluoromethyl)-3,6-dihydro-2H-pyran?
The InChIKey is SCESGZISYZHLNL-JWDWRVSOSA-N. The full InChI is InChI=1S/C19H19F7O2/c1-5-11(2)8-15(20)13(4)19(25,26)28-12(3)9-16(21)14-6-7-27-17(10-14)18(22,23)24/h5-6,8-9,17H,1,3,7,10H2,2,4H3/b11-8-,15-13-,16-9+.
What are the key properties of 4-[(1E)-1-fluoro-3-[(2Z,4Z)-1,1,3-trifluoro-2,5-dimethylhepta-2,4,6-trienoxy]buta-1,3-dienyl]-2-(trifluoromethyl)-3,6-dihydro-2H-pyran?
4-[(1E)-1-fluoro-3-[(2Z,4Z)-1,1,3-trifluoro-2,5-dimethylhepta-2,4,6-trienoxy]buta-1,3-dienyl]-2-(trifluoromethyl)-3,6-dihydro-2H-pyran has a molecular weight of 412.35 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-1-fluoro-3-[(2Z,4Z)-1,1,3-trifluoro-2,5-dimethylhepta-2,4,6-trienoxy]buta-1,3-dienyl]-2-(trifluoromethyl)-3,6-dihydro-2H-pyran is sourced from PubChem (CID 89259538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).