2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(difluoromethoxy)oxan-4-ol;methanol

C25H31ClF2O6 — CID 144747158

IUPAC2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(difluoromethoxy)oxan-4-ol;methanol
SMILESCO.OC1CC(OC(F)F)OC(c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)C1
InChIInChI=1S/C24H27ClF2O5.CH4O/c25-21-8-3-16(22-13-18(28)14-23(31-22)32-24(26)27)12-17(21)11-15-1-4-19(5-2-15)29-9-10-30-20-6-7-20;1-2/h1-5,8,12,18,20,22-24,28H,6-7,9-11,13-14H2;2H,1H3
InChIKeyFGUBDNCGCWHLRK-UHFFFAOYSA-N
MW500.97 g/mol
LogP4.87
Rot. Bonds10

About 2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(difluoromethoxy)oxan-4-ol;methanol

2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(difluoromethoxy)oxan-4-ol;methanol (PubChem CID 144747158) has the molecular formula C25H31ClF2O6 and a molecular weight of 500.97 g/mol. Its IUPAC name is 2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(difluoromethoxy)oxan-4-ol;methanol.

Molecular Properties

Compound Name2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(difluoromethoxy)oxan-4-ol;methanol
PubChem CID144747158
Molecular FormulaC25H31ClF2O6
Molecular Weight500.97 g/mol
Exact Mass500.18
IUPAC Name2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(difluoromethoxy)oxan-4-ol;methanol
SMILESCO.OC1CC(OC(F)F)OC(c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)C1
InChIInChI=1S/C24H27ClF2O5.CH4O/c25-21-8-3-16(22-13-18(28)14-23(31-22)32-24(26)27)12-17(21)11-15-1-4-19(5-2-15)29-9-10-30-20-6-7-20;1-2/h1-5,8,12,18,20,22-24,28H,6-7,9-11,13-14H2;2H,1H3
InChIKeyFGUBDNCGCWHLRK-UHFFFAOYSA-N
XLogP4.87
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.97
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(difluoromethoxy)oxan-4-ol;methanol?
The IUPAC name of 2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(difluoromethoxy)oxan-4-ol;methanol (CID 144747158) is 2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(difluoromethoxy)oxan-4-ol;methanol.
What is the SMILES notation for 2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(difluoromethoxy)oxan-4-ol;methanol?
The canonical SMILES for 2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(difluoromethoxy)oxan-4-ol;methanol is CO.OC1CC(OC(F)F)OC(c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)C1.
What is the InChIKey of 2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(difluoromethoxy)oxan-4-ol;methanol?
The InChIKey is FGUBDNCGCWHLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF2O5.CH4O/c25-21-8-3-16(22-13-18(28)14-23(31-22)32-24(26)27)12-17(21)11-15-1-4-19(5-2-15)29-9-10-30-20-6-7-20;1-2/h1-5,8,12,18,20,22-24,28H,6-7,9-11,13-14H2;2H,1H3.
What are the key properties of 2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(difluoromethoxy)oxan-4-ol;methanol?
2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(difluoromethoxy)oxan-4-ol;methanol has a molecular weight of 500.97 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(difluoromethoxy)oxan-4-ol;methanol is sourced from PubChem (CID 144747158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).