(1S)-1-[1-[[5-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol

C24H21N3O3 — CID 167451717

IUPAC(1S)-1-[1-[[5-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
SMILESC[C@H](O)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(CO)cc3)cc2)on1
InChIInChI=1S/C24H21N3O3/c1-17(29)24-25-12-13-27(24)15-22-14-23(30-26-22)21-10-8-19(9-11-21)3-2-18-4-6-20(16-28)7-5-18/h4-14,17,28-29H,15-16H2,1H3/t17-/m0/s1
InChIKeyVQKQCQGYVGSOTJ-KRWDZBQOSA-N
MW399.45 g/mol
LogP3.53
Rot. Bonds5

About (1S)-1-[1-[[5-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol

(1S)-1-[1-[[5-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol (PubChem CID 167451717) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is (1S)-1-[1-[[5-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[1-[[5-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
PubChem CID167451717
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name(1S)-1-[1-[[5-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
SMILESC[C@H](O)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(CO)cc3)cc2)on1
InChIInChI=1S/C24H21N3O3/c1-17(29)24-25-12-13-27(24)15-22-14-23(30-26-22)21-10-8-19(9-11-21)3-2-18-4-6-20(16-28)7-5-18/h4-14,17,28-29H,15-16H2,1H3/t17-/m0/s1
InChIKeyVQKQCQGYVGSOTJ-KRWDZBQOSA-N
XLogP3.53
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (1S)-1-[1-[[5-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The IUPAC name of (1S)-1-[1-[[5-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol (CID 167451717) is (1S)-1-[1-[[5-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[1-[[5-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The canonical SMILES for (1S)-1-[1-[[5-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol is C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(CO)cc3)cc2)on1.
What is the InChIKey of (1S)-1-[1-[[5-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The InChIKey is VQKQCQGYVGSOTJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-17(29)24-25-12-13-27(24)15-22-14-23(30-26-22)21-10-8-19(9-11-21)3-2-18-4-6-20(16-28)7-5-18/h4-14,17,28-29H,15-16H2,1H3/t17-/m0/s1.
What are the key properties of (1S)-1-[1-[[5-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
(1S)-1-[1-[[5-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol has a molecular weight of 399.45 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-[[5-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol is sourced from PubChem (CID 167451717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).