5-ethynyl-2-(3-ethynylphenyl)-1,3-benzoxazole

C17H9NO — CID 146926501

IUPAC5-ethynyl-2-(3-ethynylphenyl)-1,3-benzoxazole
SMILESC#Cc1cccc(-c2nc3cc(C#C)ccc3o2)c1
InChIInChI=1S/C17H9NO/c1-3-12-6-5-7-14(10-12)17-18-15-11-13(4-2)8-9-16(15)19-17/h1-2,5-11H
InChIKeyAEEHWIKOYCRHLI-UHFFFAOYSA-N
MW243.26 g/mol
LogP3.46
Rot. Bonds1

About 5-ethynyl-2-(3-ethynylphenyl)-1,3-benzoxazole

5-ethynyl-2-(3-ethynylphenyl)-1,3-benzoxazole (PubChem CID 146926501) has the molecular formula C17H9NO and a molecular weight of 243.26 g/mol. Its IUPAC name is 5-ethynyl-2-(3-ethynylphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-ethynyl-2-(3-ethynylphenyl)-1,3-benzoxazole
PubChem CID146926501
Molecular FormulaC17H9NO
Molecular Weight243.26 g/mol
Exact Mass243.07
IUPAC Name5-ethynyl-2-(3-ethynylphenyl)-1,3-benzoxazole
SMILESC#Cc1cccc(-c2nc3cc(C#C)ccc3o2)c1
InChIInChI=1S/C17H9NO/c1-3-12-6-5-7-14(10-12)17-18-15-11-13(4-2)8-9-16(15)19-17/h1-2,5-11H
InChIKeyAEEHWIKOYCRHLI-UHFFFAOYSA-N
XLogP3.46
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 950413
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
2-(3-ethynylphenyl)-5-methyl-1,3-oxazole-4-carboxamide
CID 145143182
2-cyclobutyl-5-ethynyl-1,3-benzoxazole
CID 166973318
2-(3-chlorophenyl)-1,3-benzoxazol-5-amine
CID 721061
3-(5-amino-1,3-benzoxazol-2-yl)phenol
CID 131880958
2-(3-fluorophenyl)-5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]sulfanyl]-1,3-benzoxazole
CID 141112890
5-bromo-2-(3-tert-butylphenyl)-1,3-benzoxazole
CID 172609477
2-(3-bromophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole
CID 168512605
2-(3-fluorophenyl)-N-methyl-1,3-benzoxazol-5-amine
CID 91676646
2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 68572114
3-(5-bromo-1,3-benzoxazol-2-yl)-N-methylaniline
CID 142897927

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-(3-ethynylphenyl)-1,3-benzoxazole?
The IUPAC name of 5-ethynyl-2-(3-ethynylphenyl)-1,3-benzoxazole (CID 146926501) is 5-ethynyl-2-(3-ethynylphenyl)-1,3-benzoxazole.
What is the SMILES notation for 5-ethynyl-2-(3-ethynylphenyl)-1,3-benzoxazole?
The canonical SMILES for 5-ethynyl-2-(3-ethynylphenyl)-1,3-benzoxazole is C#Cc1cccc(-c2nc3cc(C#C)ccc3o2)c1.
What is the InChIKey of 5-ethynyl-2-(3-ethynylphenyl)-1,3-benzoxazole?
The InChIKey is AEEHWIKOYCRHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9NO/c1-3-12-6-5-7-14(10-12)17-18-15-11-13(4-2)8-9-16(15)19-17/h1-2,5-11H.
What are the key properties of 5-ethynyl-2-(3-ethynylphenyl)-1,3-benzoxazole?
5-ethynyl-2-(3-ethynylphenyl)-1,3-benzoxazole has a molecular weight of 243.26 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-(3-ethynylphenyl)-1,3-benzoxazole is sourced from PubChem (CID 146926501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).