3-[2-(3,5-dimethylphenyl)ethenyl]-2,3-dihydroisoindol-1-one

C18H17NO — CID 174740484

IUPAC3-[2-(3,5-dimethylphenyl)ethenyl]-2,3-dihydroisoindol-1-one
SMILESCc1cc(C)cc(C=CC2NC(=O)c3ccccc32)c1
InChIInChI=1S/C18H17NO/c1-12-9-13(2)11-14(10-12)7-8-17-15-5-3-4-6-16(15)18(20)19-17/h3-11,17H,1-2H3,(H,19,20)
InChIKeyVHVFXAQVMXEPRY-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.80
Rot. Bonds2

About 3-[2-(3,5-dimethylphenyl)ethenyl]-2,3-dihydroisoindol-1-one

3-[2-(3,5-dimethylphenyl)ethenyl]-2,3-dihydroisoindol-1-one (PubChem CID 174740484) has the molecular formula C18H17NO and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[2-(3,5-dimethylphenyl)ethenyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-[2-(3,5-dimethylphenyl)ethenyl]-2,3-dihydroisoindol-1-one
PubChem CID174740484
Molecular FormulaC18H17NO
Molecular Weight263.34 g/mol
Exact Mass263.13
IUPAC Name3-[2-(3,5-dimethylphenyl)ethenyl]-2,3-dihydroisoindol-1-one
SMILESCc1cc(C)cc(C=CC2NC(=O)c3ccccc32)c1
InChIInChI=1S/C18H17NO/c1-12-9-13(2)11-14(10-12)7-8-17-15-5-3-4-6-16(15)18(20)19-17/h3-11,17H,1-2H3,(H,19,20)
InChIKeyVHVFXAQVMXEPRY-UHFFFAOYSA-N
XLogP3.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethylphenyl)ethenyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 3-[2-(3,5-dimethylphenyl)ethenyl]-2,3-dihydroisoindol-1-one (CID 174740484) is 3-[2-(3,5-dimethylphenyl)ethenyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 3-[2-(3,5-dimethylphenyl)ethenyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 3-[2-(3,5-dimethylphenyl)ethenyl]-2,3-dihydroisoindol-1-one is Cc1cc(C)cc(C=CC2NC(=O)c3ccccc32)c1.
What is the InChIKey of 3-[2-(3,5-dimethylphenyl)ethenyl]-2,3-dihydroisoindol-1-one?
The InChIKey is VHVFXAQVMXEPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO/c1-12-9-13(2)11-14(10-12)7-8-17-15-5-3-4-6-16(15)18(20)19-17/h3-11,17H,1-2H3,(H,19,20).
What are the key properties of 3-[2-(3,5-dimethylphenyl)ethenyl]-2,3-dihydroisoindol-1-one?
3-[2-(3,5-dimethylphenyl)ethenyl]-2,3-dihydroisoindol-1-one has a molecular weight of 263.34 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethylphenyl)ethenyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 174740484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).