4-hept-6-ynyl-2-phenyl-1,3-oxazole

C16H17NO — CID 142811788

IUPAC4-hept-6-ynyl-2-phenyl-1,3-oxazole
SMILESC#CCCCCCc1coc(-c2ccccc2)n1
InChIInChI=1S/C16H17NO/c1-2-3-4-5-9-12-15-13-18-16(17-15)14-10-7-6-8-11-14/h1,6-8,10-11,13H,3-5,9,12H2
InChIKeyVOTWZDDYFPQWGS-UHFFFAOYSA-N
MW239.32 g/mol
LogP4.08
Rot. Bonds6

About 4-hept-6-ynyl-2-phenyl-1,3-oxazole

4-hept-6-ynyl-2-phenyl-1,3-oxazole (PubChem CID 142811788) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 4-hept-6-ynyl-2-phenyl-1,3-oxazole.

Molecular Properties

Compound Name4-hept-6-ynyl-2-phenyl-1,3-oxazole
PubChem CID142811788
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name4-hept-6-ynyl-2-phenyl-1,3-oxazole
SMILESC#CCCCCCc1coc(-c2ccccc2)n1
InChIInChI=1S/C16H17NO/c1-2-3-4-5-9-12-15-13-18-16(17-15)14-10-7-6-8-11-14/h1,6-8,10-11,13H,3-5,9,12H2
InChIKeyVOTWZDDYFPQWGS-UHFFFAOYSA-N
XLogP4.08
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-4-propyl-1,3-oxazole
CID 23537835
4-(iodomethyl)-2-phenyl-1,3-oxazole
CID 15726804
4-(bromomethyl)-2-phenyl-1,3-oxazole
CID 53421463
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide
CID 154773438
3-(2-pyridin-4-yl-1,3-oxazol-4-yl)propan-1-amine
CID 115084817
1-[2-(2-phenyl-1,3-oxazol-4-yl)ethyl]-3-(2-pyridin-2-ylethyl)urea
CID 60620267
N-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]prop-2-yn-1-amine
CID 56671957
3-[2-(3-chlorophenyl)-1,3-oxazol-4-yl]propan-1-amine
CID 115084368
(3S,4R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrolidine-3,4-diol
CID 79411338
3-methyl-1-(2-phenyl-1,3-oxazol-4-yl)butan-2-one
CID 164836493
4-[(4-nitrophenoxy)methyl]-2-phenyl-1,3-oxazole
CID 18171386
4-[2-[3-(bromomethyl)phenoxy]ethyl]-2-phenyl-1,3-oxazole
CID 18617241

Frequently Asked Questions

What is the IUPAC name of 4-hept-6-ynyl-2-phenyl-1,3-oxazole?
The IUPAC name of 4-hept-6-ynyl-2-phenyl-1,3-oxazole (CID 142811788) is 4-hept-6-ynyl-2-phenyl-1,3-oxazole.
What is the SMILES notation for 4-hept-6-ynyl-2-phenyl-1,3-oxazole?
The canonical SMILES for 4-hept-6-ynyl-2-phenyl-1,3-oxazole is C#CCCCCCc1coc(-c2ccccc2)n1.
What is the InChIKey of 4-hept-6-ynyl-2-phenyl-1,3-oxazole?
The InChIKey is VOTWZDDYFPQWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-2-3-4-5-9-12-15-13-18-16(17-15)14-10-7-6-8-11-14/h1,6-8,10-11,13H,3-5,9,12H2.
What are the key properties of 4-hept-6-ynyl-2-phenyl-1,3-oxazole?
4-hept-6-ynyl-2-phenyl-1,3-oxazole has a molecular weight of 239.32 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hept-6-ynyl-2-phenyl-1,3-oxazole is sourced from PubChem (CID 142811788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).