2-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]-5-propylcyclohepta-1,3,5-triene

C19H24F2O — CID 146294215

IUPAC2-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]-5-propylcyclohepta-1,3,5-triene
SMILESC=C(OCC)/C(F)=C(F)\C(=C/C)C1=CCC=C(CCC)C=C1
InChIInChI=1S/C19H24F2O/c1-5-9-15-10-8-11-16(13-12-15)17(6-2)19(21)18(20)14(4)22-7-3/h6,10-13H,4-5,7-9H2,1-3H3/b17-6-,19-18-
InChIKeyAHELNZKTZICMEJ-FXRBOWNYSA-N
MW306.40 g/mol
LogP6.25
Rot. Bonds7

About 2-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]-5-propylcyclohepta-1,3,5-triene

2-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]-5-propylcyclohepta-1,3,5-triene (PubChem CID 146294215) has the molecular formula C19H24F2O and a molecular weight of 306.40 g/mol. Its IUPAC name is 2-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]-5-propylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]-5-propylcyclohepta-1,3,5-triene
PubChem CID146294215
Molecular FormulaC19H24F2O
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name2-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]-5-propylcyclohepta-1,3,5-triene
SMILESC=C(OCC)/C(F)=C(F)\C(=C/C)C1=CCC=C(CCC)C=C1
InChIInChI=1S/C19H24F2O/c1-5-9-15-10-8-11-16(13-12-15)17(6-2)19(21)18(20)14(4)22-7-3/h6,10-13H,4-5,7-9H2,1-3H3/b17-6-,19-18-
InChIKeyAHELNZKTZICMEJ-FXRBOWNYSA-N
XLogP6.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.40
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]-5-propylcyclohepta-1,3,5-triene?
The IUPAC name of 2-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]-5-propylcyclohepta-1,3,5-triene (CID 146294215) is 2-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]-5-propylcyclohepta-1,3,5-triene.
What is the SMILES notation for 2-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]-5-propylcyclohepta-1,3,5-triene?
The canonical SMILES for 2-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]-5-propylcyclohepta-1,3,5-triene is C=C(OCC)/C(F)=C(F)\C(=C/C)C1=CCC=C(CCC)C=C1.
What is the InChIKey of 2-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]-5-propylcyclohepta-1,3,5-triene?
The InChIKey is AHELNZKTZICMEJ-FXRBOWNYSA-N. The full InChI is InChI=1S/C19H24F2O/c1-5-9-15-10-8-11-16(13-12-15)17(6-2)19(21)18(20)14(4)22-7-3/h6,10-13H,4-5,7-9H2,1-3H3/b17-6-,19-18-.
What are the key properties of 2-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]-5-propylcyclohepta-1,3,5-triene?
2-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]-5-propylcyclohepta-1,3,5-triene has a molecular weight of 306.40 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]-5-propylcyclohepta-1,3,5-triene is sourced from PubChem (CID 146294215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).