(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(1R)-1-hydroxyethyl]phenyl]phenyl]but-3-yn-1-ol

C23H24N2O3 — CID 170792430

IUPAC(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(1R)-1-hydroxyethyl]phenyl]phenyl]but-3-yn-1-ol
SMILESC[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc([C@@H](C)O)cc2)cc1)CO
InChIInChI=1S/C23H24N2O3/c1-16(27)19-8-10-21(11-9-19)20-6-3-18(4-7-20)5-12-22(15-26)25-14-13-24-23(25)17(2)28/h3-4,6-11,13-14,16-17,22,26-28H,15H2,1-2H3/t16-,17+,22+/m1/s1
InChIKeyMVNRUXOKZDQYBN-JLHGSKIFSA-N
MW376.46 g/mol
LogP3.24
Rot. Bonds5

About (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(1R)-1-hydroxyethyl]phenyl]phenyl]but-3-yn-1-ol

(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(1R)-1-hydroxyethyl]phenyl]phenyl]but-3-yn-1-ol (PubChem CID 170792430) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(1R)-1-hydroxyethyl]phenyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(1R)-1-hydroxyethyl]phenyl]phenyl]but-3-yn-1-ol
PubChem CID170792430
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(1R)-1-hydroxyethyl]phenyl]phenyl]but-3-yn-1-ol
SMILESC[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc([C@@H](C)O)cc2)cc1)CO
InChIInChI=1S/C23H24N2O3/c1-16(27)19-8-10-21(11-9-19)20-6-3-18(4-7-20)5-12-22(15-26)25-14-13-24-23(25)17(2)28/h3-4,6-11,13-14,16-17,22,26-28H,15H2,1-2H3/t16-,17+,22+/m1/s1
InChIKeyMVNRUXOKZDQYBN-JLHGSKIFSA-N
XLogP3.24
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(1R)-1-hydroxyethyl]phenyl]phenyl]but-3-yn-1-ol?
The IUPAC name of (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(1R)-1-hydroxyethyl]phenyl]phenyl]but-3-yn-1-ol (CID 170792430) is (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(1R)-1-hydroxyethyl]phenyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(1R)-1-hydroxyethyl]phenyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(1R)-1-hydroxyethyl]phenyl]phenyl]but-3-yn-1-ol is C[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc([C@@H](C)O)cc2)cc1)CO.
What is the InChIKey of (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(1R)-1-hydroxyethyl]phenyl]phenyl]but-3-yn-1-ol?
The InChIKey is MVNRUXOKZDQYBN-JLHGSKIFSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-16(27)19-8-10-21(11-9-19)20-6-3-18(4-7-20)5-12-22(15-26)25-14-13-24-23(25)17(2)28/h3-4,6-11,13-14,16-17,22,26-28H,15H2,1-2H3/t16-,17+,22+/m1/s1.
What are the key properties of (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(1R)-1-hydroxyethyl]phenyl]phenyl]but-3-yn-1-ol?
(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(1R)-1-hydroxyethyl]phenyl]phenyl]but-3-yn-1-ol has a molecular weight of 376.46 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(1R)-1-hydroxyethyl]phenyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 170792430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).