(4R)-3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxan-4-ol

C26H28N2O5 — CID 170792487

IUPAC(4R)-3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxan-4-ol
SMILESC[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(OC3COCC[C@H]3O)cc2)cc1)CO
InChIInChI=1S/C26H28N2O5/c1-18(30)26-27-13-14-28(26)22(16-29)9-4-19-2-5-20(6-3-19)21-7-10-23(11-8-21)33-25-17-32-15-12-24(25)31/h2-3,5-8,10-11,13-14,18,22,24-25,29-31H,12,15-17H2,1H3/t18-,22-,24+,25?/m0/s1
InChIKeyFDQPQOHIDGLXCZ-ZDWJHTQHSA-N
MW448.52 g/mol
LogP2.72
Rot. Bonds6

About (4R)-3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxan-4-ol

(4R)-3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxan-4-ol (PubChem CID 170792487) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is (4R)-3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxan-4-ol.

Molecular Properties

Compound Name(4R)-3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxan-4-ol
PubChem CID170792487
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name(4R)-3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxan-4-ol
SMILESC[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(OC3COCC[C@H]3O)cc2)cc1)CO
InChIInChI=1S/C26H28N2O5/c1-18(30)26-27-13-14-28(26)22(16-29)9-4-19-2-5-20(6-3-19)21-7-10-23(11-8-21)33-25-17-32-15-12-24(25)31/h2-3,5-8,10-11,13-14,18,22,24-25,29-31H,12,15-17H2,1H3/t18-,22-,24+,25?/m0/s1
InChIKeyFDQPQOHIDGLXCZ-ZDWJHTQHSA-N
XLogP2.72
TPSA96.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxan-4-ol?
The IUPAC name of (4R)-3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxan-4-ol (CID 170792487) is (4R)-3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxan-4-ol.
What is the SMILES notation for (4R)-3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxan-4-ol?
The canonical SMILES for (4R)-3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxan-4-ol is C[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(OC3COCC[C@H]3O)cc2)cc1)CO.
What is the InChIKey of (4R)-3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxan-4-ol?
The InChIKey is FDQPQOHIDGLXCZ-ZDWJHTQHSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-18(30)26-27-13-14-28(26)22(16-29)9-4-19-2-5-20(6-3-19)21-7-10-23(11-8-21)33-25-17-32-15-12-24(25)31/h2-3,5-8,10-11,13-14,18,22,24-25,29-31H,12,15-17H2,1H3/t18-,22-,24+,25?/m0/s1.
What are the key properties of (4R)-3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxan-4-ol?
(4R)-3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxan-4-ol has a molecular weight of 448.52 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxan-4-ol is sourced from PubChem (CID 170792487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).