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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Related Compounds

(3S)-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 134485158
[6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]oxan-2-yl]methanamine
CID 176944268
(2S,5S)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144780112
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
[6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4-phenylmethoxyoxan-2-yl]methanol
CID 77386917
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane
CID 143959113
acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol
CID 145480632
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
4-bromo-1-chloro-2-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]benzene
CID 59557755
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-cyclohexyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56683501
1-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]piperidin-4-ol
CID 143959171
(2S)-2-amino-3-phenylpropanoic acid;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46182239

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).