3-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta[d][1,2]oxazol-8-one

C17H13NO2 — CID 171988843

IUPAC3-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta[d][1,2]oxazol-8-one
SMILESCc1ccc(/C=C/c2noc3c(=O)ccccc23)cc1
InChIInChI=1S/C17H13NO2/c1-12-6-8-13(9-7-12)10-11-15-14-4-2-3-5-16(19)17(14)20-18-15/h2-11H,1H3/b11-10+
InChIKeyAJJMRILENNABAD-ZHACJKMWSA-N
MW263.30 g/mol
LogP3.67
Rot. Bonds2

About 3-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta[d][1,2]oxazol-8-one

3-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta[d][1,2]oxazol-8-one (PubChem CID 171988843) has the molecular formula C17H13NO2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta[d][1,2]oxazol-8-one.

Molecular Properties

Compound Name3-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta[d][1,2]oxazol-8-one
PubChem CID171988843
Molecular FormulaC17H13NO2
Molecular Weight263.30 g/mol
Exact Mass263.09
IUPAC Name3-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta[d][1,2]oxazol-8-one
SMILESCc1ccc(/C=C/c2noc3c(=O)ccccc23)cc1
InChIInChI=1S/C17H13NO2/c1-12-6-8-13(9-7-12)10-11-15-14-4-2-3-5-16(19)17(14)20-18-15/h2-11H,1H3/b11-10+
InChIKeyAJJMRILENNABAD-ZHACJKMWSA-N
XLogP3.67
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta[d][1,2]oxazol-8-one?
The IUPAC name of 3-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta[d][1,2]oxazol-8-one (CID 171988843) is 3-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta[d][1,2]oxazol-8-one.
What is the SMILES notation for 3-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta[d][1,2]oxazol-8-one?
The canonical SMILES for 3-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta[d][1,2]oxazol-8-one is Cc1ccc(/C=C/c2noc3c(=O)ccccc23)cc1.
What is the InChIKey of 3-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta[d][1,2]oxazol-8-one?
The InChIKey is AJJMRILENNABAD-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H13NO2/c1-12-6-8-13(9-7-12)10-11-15-14-4-2-3-5-16(19)17(14)20-18-15/h2-11H,1H3/b11-10+.
What are the key properties of 3-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta[d][1,2]oxazol-8-one?
3-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta[d][1,2]oxazol-8-one has a molecular weight of 263.30 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta[d][1,2]oxazol-8-one is sourced from PubChem (CID 171988843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).