1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]ethanone

C19H25NO3 — CID 5271197

IUPAC1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCCCCCc2cc(C)no2)cc1
InChIInChI=1S/C19H25NO3/c1-15-14-19(23-20-15)8-6-4-3-5-7-13-22-18-11-9-17(10-12-18)16(2)21/h9-12,14H,3-8,13H2,1-2H3
InChIKeyVVXFISRWVJAIIS-UHFFFAOYSA-N
MW315.41 g/mol
LogP4.76
Rot. Bonds10

About 1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]ethanone

1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]ethanone (PubChem CID 5271197) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]ethanone
PubChem CID5271197
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCCCCCc2cc(C)no2)cc1
InChIInChI=1S/C19H25NO3/c1-15-14-19(23-20-15)8-6-4-3-5-7-13-22-18-11-9-17(10-12-18)16(2)21/h9-12,14H,3-8,13H2,1-2H3
InChIKeyVVXFISRWVJAIIS-UHFFFAOYSA-N
XLogP4.76
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]ethanone (CID 5271197) is 1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]ethanone is CC(=O)c1ccc(OCCCCCCCc2cc(C)no2)cc1.
What is the InChIKey of 1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]ethanone?
The InChIKey is VVXFISRWVJAIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-15-14-19(23-20-15)8-6-4-3-5-7-13-22-18-11-9-17(10-12-18)16(2)21/h9-12,14H,3-8,13H2,1-2H3.
What are the key properties of 1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]ethanone?
1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]ethanone has a molecular weight of 315.41 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]ethanone is sourced from PubChem (CID 5271197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).