5,7-difluoro-4-methoxy-1-[(4-propylcyclohexyl)methoxy]cyclohepta-1,3,5-triene

C18H26F2O2 — CID 130435945

IUPAC5,7-difluoro-4-methoxy-1-[(4-propylcyclohexyl)methoxy]cyclohepta-1,3,5-triene
SMILESCCCC1CCC(COC2=CC=C(OC)C(F)=CC2F)CC1
InChIInChI=1S/C18H26F2O2/c1-3-4-13-5-7-14(8-6-13)12-22-18-10-9-17(21-2)15(19)11-16(18)20/h9-11,13-14,16H,3-8,12H2,1-2H3
InChIKeyRKEBRGDZGMKPIZ-UHFFFAOYSA-N
MW312.40 g/mol
LogP5.23
Rot. Bonds6

About 5,7-difluoro-4-methoxy-1-[(4-propylcyclohexyl)methoxy]cyclohepta-1,3,5-triene

5,7-difluoro-4-methoxy-1-[(4-propylcyclohexyl)methoxy]cyclohepta-1,3,5-triene (PubChem CID 130435945) has the molecular formula C18H26F2O2 and a molecular weight of 312.40 g/mol. Its IUPAC name is 5,7-difluoro-4-methoxy-1-[(4-propylcyclohexyl)methoxy]cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name5,7-difluoro-4-methoxy-1-[(4-propylcyclohexyl)methoxy]cyclohepta-1,3,5-triene
PubChem CID130435945
Molecular FormulaC18H26F2O2
Molecular Weight312.40 g/mol
Exact Mass312.19
IUPAC Name5,7-difluoro-4-methoxy-1-[(4-propylcyclohexyl)methoxy]cyclohepta-1,3,5-triene
SMILESCCCC1CCC(COC2=CC=C(OC)C(F)=CC2F)CC1
InChIInChI=1S/C18H26F2O2/c1-3-4-13-5-7-14(8-6-13)12-22-18-10-9-17(21-2)15(19)11-16(18)20/h9-11,13-14,16H,3-8,12H2,1-2H3
InChIKeyRKEBRGDZGMKPIZ-UHFFFAOYSA-N
XLogP5.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.40
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-4-methoxy-1-[(4-propylcyclohexyl)methoxy]cyclohepta-1,3,5-triene?
The IUPAC name of 5,7-difluoro-4-methoxy-1-[(4-propylcyclohexyl)methoxy]cyclohepta-1,3,5-triene (CID 130435945) is 5,7-difluoro-4-methoxy-1-[(4-propylcyclohexyl)methoxy]cyclohepta-1,3,5-triene.
What is the SMILES notation for 5,7-difluoro-4-methoxy-1-[(4-propylcyclohexyl)methoxy]cyclohepta-1,3,5-triene?
The canonical SMILES for 5,7-difluoro-4-methoxy-1-[(4-propylcyclohexyl)methoxy]cyclohepta-1,3,5-triene is CCCC1CCC(COC2=CC=C(OC)C(F)=CC2F)CC1.
What is the InChIKey of 5,7-difluoro-4-methoxy-1-[(4-propylcyclohexyl)methoxy]cyclohepta-1,3,5-triene?
The InChIKey is RKEBRGDZGMKPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2O2/c1-3-4-13-5-7-14(8-6-13)12-22-18-10-9-17(21-2)15(19)11-16(18)20/h9-11,13-14,16H,3-8,12H2,1-2H3.
What are the key properties of 5,7-difluoro-4-methoxy-1-[(4-propylcyclohexyl)methoxy]cyclohepta-1,3,5-triene?
5,7-difluoro-4-methoxy-1-[(4-propylcyclohexyl)methoxy]cyclohepta-1,3,5-triene has a molecular weight of 312.40 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-4-methoxy-1-[(4-propylcyclohexyl)methoxy]cyclohepta-1,3,5-triene is sourced from PubChem (CID 130435945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).