5,5-difluoro-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol

C25H26F2N2O5 — CID 170792350

IUPAC5,5-difluoro-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol
SMILESCC(O)c1nccn1C(/C=C/c1ccc(-c2ccc(OC3C(O)COC3(F)F)cc2)cc1)CO
InChIInChI=1S/C25H26F2N2O5/c1-16(31)24-28-12-13-29(24)20(14-30)9-4-17-2-5-18(6-3-17)19-7-10-21(11-8-19)34-23-22(32)15-33-25(23,26)27/h2-13,16,20,22-23,30-32H,14-15H2,1H3/b9-4+
InChIKeyHJLDCNJWBULAJO-RUDMXATFSA-N
MW472.49 g/mol
LogP3.58
Rot. Bonds8

About 5,5-difluoro-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol

5,5-difluoro-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol (PubChem CID 170792350) has the molecular formula C25H26F2N2O5 and a molecular weight of 472.49 g/mol. Its IUPAC name is 5,5-difluoro-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol.

Molecular Properties

Compound Name5,5-difluoro-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol
PubChem CID170792350
Molecular FormulaC25H26F2N2O5
Molecular Weight472.49 g/mol
Exact Mass472.18
IUPAC Name5,5-difluoro-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol
SMILESCC(O)c1nccn1C(/C=C/c1ccc(-c2ccc(OC3C(O)COC3(F)F)cc2)cc1)CO
InChIInChI=1S/C25H26F2N2O5/c1-16(31)24-28-12-13-29(24)20(14-30)9-4-17-2-5-18(6-3-17)19-7-10-21(11-8-19)34-23-22(32)15-33-25(23,26)27/h2-13,16,20,22-23,30-32H,14-15H2,1H3/b9-4+
InChIKeyHJLDCNJWBULAJO-RUDMXATFSA-N
XLogP3.58
TPSA96.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol?
The IUPAC name of 5,5-difluoro-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol (CID 170792350) is 5,5-difluoro-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol.
What is the SMILES notation for 5,5-difluoro-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol?
The canonical SMILES for 5,5-difluoro-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol is CC(O)c1nccn1C(/C=C/c1ccc(-c2ccc(OC3C(O)COC3(F)F)cc2)cc1)CO.
What is the InChIKey of 5,5-difluoro-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol?
The InChIKey is HJLDCNJWBULAJO-RUDMXATFSA-N. The full InChI is InChI=1S/C25H26F2N2O5/c1-16(31)24-28-12-13-29(24)20(14-30)9-4-17-2-5-18(6-3-17)19-7-10-21(11-8-19)34-23-22(32)15-33-25(23,26)27/h2-13,16,20,22-23,30-32H,14-15H2,1H3/b9-4+.
What are the key properties of 5,5-difluoro-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol?
5,5-difluoro-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol has a molecular weight of 472.49 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol is sourced from PubChem (CID 170792350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).