2-(5,6-difluoro-1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)-5-heptyl-1,3-dioxane

C30H44F2O3 — CID 67784338

IUPAC2-(5,6-difluoro-1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)-5-heptyl-1,3-dioxane
SMILESCCCCCCCOC1(C2OCC(CCCCCCC)CO2)C=CC(c2ccccc2)=C(F)C1F
InChIInChI=1S/C30H44F2O3/c1-3-5-7-9-12-16-24-22-33-29(34-23-24)30(35-21-15-10-8-6-4-2)20-19-26(27(31)28(30)32)25-17-13-11-14-18-25/h11,13-14,17-20,24,28-29H,3-10,12,15-16,21-23H2,1-2H3
InChIKeyBWRPOIBIJNANJS-UHFFFAOYSA-N
MW490.68 g/mol
LogP8.35
Rot. Bonds15

About 2-(5,6-difluoro-1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)-5-heptyl-1,3-dioxane

2-(5,6-difluoro-1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)-5-heptyl-1,3-dioxane (PubChem CID 67784338) has the molecular formula C30H44F2O3 and a molecular weight of 490.68 g/mol. Its IUPAC name is 2-(5,6-difluoro-1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)-5-heptyl-1,3-dioxane.

Molecular Properties

Compound Name2-(5,6-difluoro-1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)-5-heptyl-1,3-dioxane
PubChem CID67784338
Molecular FormulaC30H44F2O3
Molecular Weight490.68 g/mol
Exact Mass490.33
IUPAC Name2-(5,6-difluoro-1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)-5-heptyl-1,3-dioxane
SMILESCCCCCCCOC1(C2OCC(CCCCCCC)CO2)C=CC(c2ccccc2)=C(F)C1F
InChIInChI=1S/C30H44F2O3/c1-3-5-7-9-12-16-24-22-33-29(34-23-24)30(35-21-15-10-8-6-4-2)20-19-26(27(31)28(30)32)25-17-13-11-14-18-25/h11,13-14,17-20,24,28-29H,3-10,12,15-16,21-23H2,1-2H3
InChIKeyBWRPOIBIJNANJS-UHFFFAOYSA-N
XLogP8.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-difluoro-1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)-5-heptyl-1,3-dioxane?
The IUPAC name of 2-(5,6-difluoro-1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)-5-heptyl-1,3-dioxane (CID 67784338) is 2-(5,6-difluoro-1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)-5-heptyl-1,3-dioxane.
What is the SMILES notation for 2-(5,6-difluoro-1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)-5-heptyl-1,3-dioxane?
The canonical SMILES for 2-(5,6-difluoro-1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)-5-heptyl-1,3-dioxane is CCCCCCCOC1(C2OCC(CCCCCCC)CO2)C=CC(c2ccccc2)=C(F)C1F.
What is the InChIKey of 2-(5,6-difluoro-1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)-5-heptyl-1,3-dioxane?
The InChIKey is BWRPOIBIJNANJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F2O3/c1-3-5-7-9-12-16-24-22-33-29(34-23-24)30(35-21-15-10-8-6-4-2)20-19-26(27(31)28(30)32)25-17-13-11-14-18-25/h11,13-14,17-20,24,28-29H,3-10,12,15-16,21-23H2,1-2H3.
What are the key properties of 2-(5,6-difluoro-1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)-5-heptyl-1,3-dioxane?
2-(5,6-difluoro-1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)-5-heptyl-1,3-dioxane has a molecular weight of 490.68 g/mol, XLogP of 8.35, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-difluoro-1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)-5-heptyl-1,3-dioxane is sourced from PubChem (CID 67784338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).