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

C25H26F2N2O5 — CID 170792262

IUPAC(3S)-2,2-difluoro-4-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol
SMILESC[C@H](O)c1nccn1[C@@H](/C=C/c1ccc(-c2ccc(OC3COC(F)(F)[C@H]3O)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)34-22-15-33-25(26,27)23(22)32/h2-13,16,20,22-23,30-32H,14-15H2,1H3/b9-4+/t16-,20-,22?,23-/m0/s1
InChIKeyUNNYWPWDVKKAIW-XCQSJSLPSA-N
MW472.49 g/mol
LogP3.58
Rot. Bonds8

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

(3S)-2,2-difluoro-4-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol (PubChem CID 170792262) has the molecular formula C25H26F2N2O5 and a molecular weight of 472.49 g/mol. Its IUPAC name is (3S)-2,2-difluoro-4-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol.

Molecular Properties

Compound Name(3S)-2,2-difluoro-4-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol
PubChem CID170792262
Molecular FormulaC25H26F2N2O5
Molecular Weight472.49 g/mol
Exact Mass472.18
IUPAC Name(3S)-2,2-difluoro-4-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol
SMILESC[C@H](O)c1nccn1[C@@H](/C=C/c1ccc(-c2ccc(OC3COC(F)(F)[C@H]3O)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)34-22-15-33-25(26,27)23(22)32/h2-13,16,20,22-23,30-32H,14-15H2,1H3/b9-4+/t16-,20-,22?,23-/m0/s1
InChIKeyUNNYWPWDVKKAIW-XCQSJSLPSA-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

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-difluoro-4-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol?
The IUPAC name of (3S)-2,2-difluoro-4-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol (CID 170792262) is (3S)-2,2-difluoro-4-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol.
What is the SMILES notation for (3S)-2,2-difluoro-4-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol?
The canonical SMILES for (3S)-2,2-difluoro-4-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol is C[C@H](O)c1nccn1[C@@H](/C=C/c1ccc(-c2ccc(OC3COC(F)(F)[C@H]3O)cc2)cc1)CO.
What is the InChIKey of (3S)-2,2-difluoro-4-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol?
The InChIKey is UNNYWPWDVKKAIW-XCQSJSLPSA-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)34-22-15-33-25(26,27)23(22)32/h2-13,16,20,22-23,30-32H,14-15H2,1H3/b9-4+/t16-,20-,22?,23-/m0/s1.
What are the key properties of (3S)-2,2-difluoro-4-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol?
(3S)-2,2-difluoro-4-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-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 (3S)-2,2-difluoro-4-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol is sourced from PubChem (CID 170792262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).