2-[5-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]oxan-2-yl]-5-propyloxane

C28H42F2O2 — CID 67968679

IUPAC2-[5-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]oxan-2-yl]-5-propyloxane
SMILESCCCC1CCC(c2ccc(C3CCC(C4CCC(CCC)CO4)OC3)c(F)c2F)CC1
InChIInChI=1S/C28H42F2O2/c1-3-5-19-7-10-21(11-8-19)23-13-14-24(28(30)27(23)29)22-12-16-26(32-18-22)25-15-9-20(6-4-2)17-31-25/h13-14,19-22,25-26H,3-12,15-18H2,1-2H3
InChIKeyBSYWLEGULMJJBK-UHFFFAOYSA-N
MW448.64 g/mol
LogP7.90
Rot. Bonds7

About 2-[5-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]oxan-2-yl]-5-propyloxane

2-[5-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]oxan-2-yl]-5-propyloxane (PubChem CID 67968679) has the molecular formula C28H42F2O2 and a molecular weight of 448.64 g/mol. Its IUPAC name is 2-[5-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]oxan-2-yl]-5-propyloxane.

Molecular Properties

Compound Name2-[5-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]oxan-2-yl]-5-propyloxane
PubChem CID67968679
Molecular FormulaC28H42F2O2
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Name2-[5-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]oxan-2-yl]-5-propyloxane
SMILESCCCC1CCC(c2ccc(C3CCC(C4CCC(CCC)CO4)OC3)c(F)c2F)CC1
InChIInChI=1S/C28H42F2O2/c1-3-5-19-7-10-21(11-8-19)23-13-14-24(28(30)27(23)29)22-12-16-26(32-18-22)25-15-9-20(6-4-2)17-31-25/h13-14,19-22,25-26H,3-12,15-18H2,1-2H3
InChIKeyBSYWLEGULMJJBK-UHFFFAOYSA-N
XLogP7.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]oxan-2-yl]-5-propyloxane?
The IUPAC name of 2-[5-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]oxan-2-yl]-5-propyloxane (CID 67968679) is 2-[5-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]oxan-2-yl]-5-propyloxane.
What is the SMILES notation for 2-[5-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]oxan-2-yl]-5-propyloxane?
The canonical SMILES for 2-[5-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]oxan-2-yl]-5-propyloxane is CCCC1CCC(c2ccc(C3CCC(C4CCC(CCC)CO4)OC3)c(F)c2F)CC1.
What is the InChIKey of 2-[5-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]oxan-2-yl]-5-propyloxane?
The InChIKey is BSYWLEGULMJJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42F2O2/c1-3-5-19-7-10-21(11-8-19)23-13-14-24(28(30)27(23)29)22-12-16-26(32-18-22)25-15-9-20(6-4-2)17-31-25/h13-14,19-22,25-26H,3-12,15-18H2,1-2H3.
What are the key properties of 2-[5-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]oxan-2-yl]-5-propyloxane?
2-[5-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]oxan-2-yl]-5-propyloxane has a molecular weight of 448.64 g/mol, XLogP of 7.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]oxan-2-yl]-5-propyloxane is sourced from PubChem (CID 67968679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).