10,10-difluoro-11-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]-1-[4-(hydroxymethyl)phenyl]undecane-1,6,6-triol

C28H40F2O8 — CID 167581976

IUPAC10,10-difluoro-11-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]-1-[4-(hydroxymethyl)phenyl]undecane-1,6,6-triol
SMILESCOc1ccc(OCC(O)COCC(F)(F)CCCC(O)(O)CCCCC(O)c2ccc(CO)cc2)cc1
InChIInChI=1S/C28H40F2O8/c1-36-24-10-12-25(13-11-24)38-19-23(32)18-37-20-27(29,30)14-4-16-28(34,35)15-3-2-5-26(33)22-8-6-21(17-31)7-9-22/h6-13,23,26,31-35H,2-5,14-20H2,1H3
InChIKeyHHGCHOLZAOYCCM-UHFFFAOYSA-N
MW542.62 g/mol
LogP3.72
Rot. Bonds19

About 10,10-difluoro-11-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]-1-[4-(hydroxymethyl)phenyl]undecane-1,6,6-triol

10,10-difluoro-11-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]-1-[4-(hydroxymethyl)phenyl]undecane-1,6,6-triol (PubChem CID 167581976) has the molecular formula C28H40F2O8 and a molecular weight of 542.62 g/mol. Its IUPAC name is 10,10-difluoro-11-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]-1-[4-(hydroxymethyl)phenyl]undecane-1,6,6-triol.

Molecular Properties

Compound Name10,10-difluoro-11-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]-1-[4-(hydroxymethyl)phenyl]undecane-1,6,6-triol
PubChem CID167581976
Molecular FormulaC28H40F2O8
Molecular Weight542.62 g/mol
Exact Mass542.27
IUPAC Name10,10-difluoro-11-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]-1-[4-(hydroxymethyl)phenyl]undecane-1,6,6-triol
SMILESCOc1ccc(OCC(O)COCC(F)(F)CCCC(O)(O)CCCCC(O)c2ccc(CO)cc2)cc1
InChIInChI=1S/C28H40F2O8/c1-36-24-10-12-25(13-11-24)38-19-23(32)18-37-20-27(29,30)14-4-16-28(34,35)15-3-2-5-26(33)22-8-6-21(17-31)7-9-22/h6-13,23,26,31-35H,2-5,14-20H2,1H3
InChIKeyHHGCHOLZAOYCCM-UHFFFAOYSA-N
XLogP3.72
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.62
LogP ≤ 53.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10,10-difluoro-11-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]-1-[4-(hydroxymethyl)phenyl]undecane-1,6,6-triol?
The IUPAC name of 10,10-difluoro-11-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]-1-[4-(hydroxymethyl)phenyl]undecane-1,6,6-triol (CID 167581976) is 10,10-difluoro-11-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]-1-[4-(hydroxymethyl)phenyl]undecane-1,6,6-triol.
What is the SMILES notation for 10,10-difluoro-11-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]-1-[4-(hydroxymethyl)phenyl]undecane-1,6,6-triol?
The canonical SMILES for 10,10-difluoro-11-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]-1-[4-(hydroxymethyl)phenyl]undecane-1,6,6-triol is COc1ccc(OCC(O)COCC(F)(F)CCCC(O)(O)CCCCC(O)c2ccc(CO)cc2)cc1.
What is the InChIKey of 10,10-difluoro-11-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]-1-[4-(hydroxymethyl)phenyl]undecane-1,6,6-triol?
The InChIKey is HHGCHOLZAOYCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2O8/c1-36-24-10-12-25(13-11-24)38-19-23(32)18-37-20-27(29,30)14-4-16-28(34,35)15-3-2-5-26(33)22-8-6-21(17-31)7-9-22/h6-13,23,26,31-35H,2-5,14-20H2,1H3.
What are the key properties of 10,10-difluoro-11-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]-1-[4-(hydroxymethyl)phenyl]undecane-1,6,6-triol?
10,10-difluoro-11-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]-1-[4-(hydroxymethyl)phenyl]undecane-1,6,6-triol has a molecular weight of 542.62 g/mol, XLogP of 3.72, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-difluoro-11-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]-1-[4-(hydroxymethyl)phenyl]undecane-1,6,6-triol is sourced from PubChem (CID 167581976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).