7-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-3-propylcyclohepta-1,3,5-triene

C19H24F2O — CID 134375165

IUPAC7-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-3-propylcyclohepta-1,3,5-triene
SMILESC=C(/C(F)=C(F)\C(=C/C)OCC)C1C=CC=C(CCC)C=C1
InChIInChI=1S/C19H24F2O/c1-5-9-15-10-8-11-16(13-12-15)14(4)18(20)19(21)17(6-2)22-7-3/h6,8,10-13,16H,4-5,7,9H2,1-3H3/b17-6+,19-18-
InChIKeyGXSMPJOSYMVRCO-HAEQQCBBSA-N
MW306.40 g/mol
LogP6.10
Rot. Bonds7

About 7-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-3-propylcyclohepta-1,3,5-triene

7-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-3-propylcyclohepta-1,3,5-triene (PubChem CID 134375165) has the molecular formula C19H24F2O and a molecular weight of 306.40 g/mol. Its IUPAC name is 7-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-3-propylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-3-propylcyclohepta-1,3,5-triene
PubChem CID134375165
Molecular FormulaC19H24F2O
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name7-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-3-propylcyclohepta-1,3,5-triene
SMILESC=C(/C(F)=C(F)\C(=C/C)OCC)C1C=CC=C(CCC)C=C1
InChIInChI=1S/C19H24F2O/c1-5-9-15-10-8-11-16(13-12-15)14(4)18(20)19(21)17(6-2)22-7-3/h6,8,10-13,16H,4-5,7,9H2,1-3H3/b17-6+,19-18-
InChIKeyGXSMPJOSYMVRCO-HAEQQCBBSA-N
XLogP6.10
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 ≤ 56.10
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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Related Compounds

3,4-diethoxyhexa-2,4-diene
CID 141009141
(3Z)-2,5-diethoxy-3,4-difluorohexa-1,3,5-triene
CID 145009677
(3E)-3-ethoxy-5-fluoro-2-methylhexa-1,3,5-triene
CID 143876439
acetylene;ethane;7-methyl-3-[(3Z,5Z)-5-methylhepta-3,5-dienyl]cyclohepta-1,3,5-triene
CID 142246043
ethyl 2-(6-bicyclo[3.1.1]hepta-1,3-dienylmethoxyamino)-4-methyl-3-methylidenepent-4-enoate
CID 89078636
1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane
CID 143286437
ethyl 2,2-difluoro-2-(3-methylcyclohepta-1,4,6-trien-1-yl)acetate
CID 143545774
CID 175995571
CID 175995571
(1E,3Z)-1-methyl-3-propylcycloocta-1,3,5-triene
CID 144585615
tributoxy-(2-propylcyclopenta-2,4-dien-1-yl)silane
CID 70424528
(3E)-4-ethoxy-2-fluoro-3-methylhexa-1,3,5-triene
CID 145340423
ethane;N-[(3E,5Z)-3-ethoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine
CID 143256249

Frequently Asked Questions

What is the IUPAC name of 7-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-3-propylcyclohepta-1,3,5-triene?
The IUPAC name of 7-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-3-propylcyclohepta-1,3,5-triene (CID 134375165) is 7-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-3-propylcyclohepta-1,3,5-triene.
What is the SMILES notation for 7-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-3-propylcyclohepta-1,3,5-triene?
The canonical SMILES for 7-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-3-propylcyclohepta-1,3,5-triene is C=C(/C(F)=C(F)\C(=C/C)OCC)C1C=CC=C(CCC)C=C1.
What is the InChIKey of 7-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-3-propylcyclohepta-1,3,5-triene?
The InChIKey is GXSMPJOSYMVRCO-HAEQQCBBSA-N. The full InChI is InChI=1S/C19H24F2O/c1-5-9-15-10-8-11-16(13-12-15)14(4)18(20)19(21)17(6-2)22-7-3/h6,8,10-13,16H,4-5,7,9H2,1-3H3/b17-6+,19-18-.
What are the key properties of 7-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-3-propylcyclohepta-1,3,5-triene?
7-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-3-propylcyclohepta-1,3,5-triene has a molecular weight of 306.40 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-3-propylcyclohepta-1,3,5-triene is sourced from PubChem (CID 134375165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).