(E)-4-[4-[4-[(3S)-5,5-difluorooxolan-3-yl]oxyphenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-en-1-ol

C24H24F2N2O4 — CID 170792289

IUPAC(E)-4-[4-[4-[(3S)-5,5-difluorooxolan-3-yl]oxyphenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-en-1-ol
SMILESOCc1nccn1C(/C=C/c1ccc(-c2ccc(O[C@@H]3COC(F)(F)C3)cc2)cc1)CO
InChIInChI=1S/C24H24F2N2O4/c25-24(26)13-22(16-31-24)32-21-9-6-19(7-10-21)18-4-1-17(2-5-18)3-8-20(14-29)28-12-11-27-23(28)15-30/h1-12,20,22,29-30H,13-16H2/b8-3+/t20?,22-/m0/s1
InChIKeyJWPBRNYOKMZXLO-XZFQUNSXSA-N
MW442.46 g/mol
LogP4.05
Rot. Bonds8

About (E)-4-[4-[4-[(3S)-5,5-difluorooxolan-3-yl]oxyphenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-en-1-ol

(E)-4-[4-[4-[(3S)-5,5-difluorooxolan-3-yl]oxyphenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-en-1-ol (PubChem CID 170792289) has the molecular formula C24H24F2N2O4 and a molecular weight of 442.46 g/mol. Its IUPAC name is (E)-4-[4-[4-[(3S)-5,5-difluorooxolan-3-yl]oxyphenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(E)-4-[4-[4-[(3S)-5,5-difluorooxolan-3-yl]oxyphenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-en-1-ol
PubChem CID170792289
Molecular FormulaC24H24F2N2O4
Molecular Weight442.46 g/mol
Exact Mass442.17
IUPAC Name(E)-4-[4-[4-[(3S)-5,5-difluorooxolan-3-yl]oxyphenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-en-1-ol
SMILESOCc1nccn1C(/C=C/c1ccc(-c2ccc(O[C@@H]3COC(F)(F)C3)cc2)cc1)CO
InChIInChI=1S/C24H24F2N2O4/c25-24(26)13-22(16-31-24)32-21-9-6-19(7-10-21)18-4-1-17(2-5-18)3-8-20(14-29)28-12-11-27-23(28)15-30/h1-12,20,22,29-30H,13-16H2/b8-3+/t20?,22-/m0/s1
InChIKeyJWPBRNYOKMZXLO-XZFQUNSXSA-N
XLogP4.05
TPSA76.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[4-[(3S)-5,5-difluorooxolan-3-yl]oxyphenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-en-1-ol?
The IUPAC name of (E)-4-[4-[4-[(3S)-5,5-difluorooxolan-3-yl]oxyphenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-en-1-ol (CID 170792289) is (E)-4-[4-[4-[(3S)-5,5-difluorooxolan-3-yl]oxyphenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-en-1-ol.
What is the SMILES notation for (E)-4-[4-[4-[(3S)-5,5-difluorooxolan-3-yl]oxyphenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-en-1-ol?
The canonical SMILES for (E)-4-[4-[4-[(3S)-5,5-difluorooxolan-3-yl]oxyphenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-en-1-ol is OCc1nccn1C(/C=C/c1ccc(-c2ccc(O[C@@H]3COC(F)(F)C3)cc2)cc1)CO.
What is the InChIKey of (E)-4-[4-[4-[(3S)-5,5-difluorooxolan-3-yl]oxyphenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-en-1-ol?
The InChIKey is JWPBRNYOKMZXLO-XZFQUNSXSA-N. The full InChI is InChI=1S/C24H24F2N2O4/c25-24(26)13-22(16-31-24)32-21-9-6-19(7-10-21)18-4-1-17(2-5-18)3-8-20(14-29)28-12-11-27-23(28)15-30/h1-12,20,22,29-30H,13-16H2/b8-3+/t20?,22-/m0/s1.
What are the key properties of (E)-4-[4-[4-[(3S)-5,5-difluorooxolan-3-yl]oxyphenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-en-1-ol?
(E)-4-[4-[4-[(3S)-5,5-difluorooxolan-3-yl]oxyphenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-en-1-ol has a molecular weight of 442.46 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[4-[(3S)-5,5-difluorooxolan-3-yl]oxyphenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-en-1-ol is sourced from PubChem (CID 170792289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).