1-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-[2-[4-[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-hydroxyethoxy]phenyl]-1,3-thiazol-4-yl]phenoxy]ethanol

C35H31F4NO8S — CID 121300314

IUPAC1-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-[2-[4-[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-hydroxyethoxy]phenyl]-1,3-thiazol-4-yl]phenoxy]ethanol
SMILESCOc1cc(C(O)COc2ccc(-c3csc(-c4ccc(OCC(O)c5ccc(OC(F)F)c(OC)c5)cc4)n3)cc2)ccc1OC(F)F
InChIInChI=1S/C35H31F4NO8S/c1-43-31-15-22(7-13-29(31)47-34(36)37)27(41)17-45-24-9-3-20(4-10-24)26-19-49-33(40-26)21-5-11-25(12-6-21)46-18-28(42)23-8-14-30(48-35(38)39)32(16-23)44-2/h3-16,19,27-28,34-35,41-42H,17-18H2,1-2H3
InChIKeyXXILVDHVRAUIGE-UHFFFAOYSA-N
MW701.69 g/mol
LogP7.92
Rot. Bonds16

About 1-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-[2-[4-[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-hydroxyethoxy]phenyl]-1,3-thiazol-4-yl]phenoxy]ethanol

1-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-[2-[4-[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-hydroxyethoxy]phenyl]-1,3-thiazol-4-yl]phenoxy]ethanol (PubChem CID 121300314) has the molecular formula C35H31F4NO8S and a molecular weight of 701.69 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-[2-[4-[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-hydroxyethoxy]phenyl]-1,3-thiazol-4-yl]phenoxy]ethanol.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-[2-[4-[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-hydroxyethoxy]phenyl]-1,3-thiazol-4-yl]phenoxy]ethanol
PubChem CID121300314
Molecular FormulaC35H31F4NO8S
Molecular Weight701.69 g/mol
Exact Mass701.17
IUPAC Name1-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-[2-[4-[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-hydroxyethoxy]phenyl]-1,3-thiazol-4-yl]phenoxy]ethanol
SMILESCOc1cc(C(O)COc2ccc(-c3csc(-c4ccc(OCC(O)c5ccc(OC(F)F)c(OC)c5)cc4)n3)cc2)ccc1OC(F)F
InChIInChI=1S/C35H31F4NO8S/c1-43-31-15-22(7-13-29(31)47-34(36)37)27(41)17-45-24-9-3-20(4-10-24)26-19-49-33(40-26)21-5-11-25(12-6-21)46-18-28(42)23-8-14-30(48-35(38)39)32(16-23)44-2/h3-16,19,27-28,34-35,41-42H,17-18H2,1-2H3
InChIKeyXXILVDHVRAUIGE-UHFFFAOYSA-N
XLogP7.92
TPSA108.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.69
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-[2-[4-[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-hydroxyethoxy]phenyl]-1,3-thiazol-4-yl]phenoxy]ethanol?
The IUPAC name of 1-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-[2-[4-[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-hydroxyethoxy]phenyl]-1,3-thiazol-4-yl]phenoxy]ethanol (CID 121300314) is 1-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-[2-[4-[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-hydroxyethoxy]phenyl]-1,3-thiazol-4-yl]phenoxy]ethanol.
What is the SMILES notation for 1-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-[2-[4-[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-hydroxyethoxy]phenyl]-1,3-thiazol-4-yl]phenoxy]ethanol?
The canonical SMILES for 1-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-[2-[4-[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-hydroxyethoxy]phenyl]-1,3-thiazol-4-yl]phenoxy]ethanol is COc1cc(C(O)COc2ccc(-c3csc(-c4ccc(OCC(O)c5ccc(OC(F)F)c(OC)c5)cc4)n3)cc2)ccc1OC(F)F.
What is the InChIKey of 1-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-[2-[4-[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-hydroxyethoxy]phenyl]-1,3-thiazol-4-yl]phenoxy]ethanol?
The InChIKey is XXILVDHVRAUIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F4NO8S/c1-43-31-15-22(7-13-29(31)47-34(36)37)27(41)17-45-24-9-3-20(4-10-24)26-19-49-33(40-26)21-5-11-25(12-6-21)46-18-28(42)23-8-14-30(48-35(38)39)32(16-23)44-2/h3-16,19,27-28,34-35,41-42H,17-18H2,1-2H3.
What are the key properties of 1-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-[2-[4-[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-hydroxyethoxy]phenyl]-1,3-thiazol-4-yl]phenoxy]ethanol?
1-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-[2-[4-[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-hydroxyethoxy]phenyl]-1,3-thiazol-4-yl]phenoxy]ethanol has a molecular weight of 701.69 g/mol, XLogP of 7.92, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-[2-[4-[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-hydroxyethoxy]phenyl]-1,3-thiazol-4-yl]phenoxy]ethanol is sourced from PubChem (CID 121300314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).