3-methyl-1-[2-(oxolan-2-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one

C20H23NO3 — CID 71811999

IUPAC3-methyl-1-[2-(oxolan-2-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one
SMILESCc1[nH]c(-c2ccccc2OCC2CCCO2)c2c1C(=O)CCC2
InChIInChI=1S/C20H23NO3/c1-13-19-16(8-4-9-17(19)22)20(21-13)15-7-2-3-10-18(15)24-12-14-6-5-11-23-14/h2-3,7,10,14,21H,4-6,8-9,11-12H2,1H3
InChIKeyISLIDDIUISDJBK-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.07
Rot. Bonds4

About 3-methyl-1-[2-(oxolan-2-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one

3-methyl-1-[2-(oxolan-2-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one (PubChem CID 71811999) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-methyl-1-[2-(oxolan-2-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one.

Molecular Properties

Compound Name3-methyl-1-[2-(oxolan-2-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one
PubChem CID71811999
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name3-methyl-1-[2-(oxolan-2-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one
SMILESCc1[nH]c(-c2ccccc2OCC2CCCO2)c2c1C(=O)CCC2
InChIInChI=1S/C20H23NO3/c1-13-19-16(8-4-9-17(19)22)20(21-13)15-7-2-3-10-18(15)24-12-14-6-5-11-23-14/h2-3,7,10,14,21H,4-6,8-9,11-12H2,1H3
InChIKeyISLIDDIUISDJBK-UHFFFAOYSA-N
XLogP4.07
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-methyl-1-[2-(oxolan-2-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one with MolForge

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Related Compounds

5-(oxolan-2-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 65454257
4-[[(2S)-oxolan-2-yl]methoxy]-1,3-dihydrobenzimidazol-2-one
CID 163470938
1-(1H-benzimidazol-4-yl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one
CID 71812113
5-[[(2S)-oxiran-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 22854106
oxirane;5-[[(2S)-oxiran-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 86748747
1-[2-(oxolan-2-ylmethoxy)phenyl]propan-1-ol
CID 43503555
[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanol
CID 28562688
2-(oxolan-2-ylmethoxy)benzamide
CID 24633130
[5-[2-(oxolan-2-ylmethoxy)phenyl]-1,2-oxazol-3-yl]methanol
CID 54847413
potassium trifluoro-[2-(oxolan-2-ylmethoxy)phenyl]boranuide
CID 63676632
bis(2-methylphenyl) oxolan-2-ylmethyl phosphate
CID 154197869
(1S)-1-[2-(oxolan-2-ylmethoxy)phenyl]propan-1-amine
CID 78932149

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(oxolan-2-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one?
The IUPAC name of 3-methyl-1-[2-(oxolan-2-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one (CID 71811999) is 3-methyl-1-[2-(oxolan-2-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one.
What is the SMILES notation for 3-methyl-1-[2-(oxolan-2-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one?
The canonical SMILES for 3-methyl-1-[2-(oxolan-2-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one is Cc1[nH]c(-c2ccccc2OCC2CCCO2)c2c1C(=O)CCC2.
What is the InChIKey of 3-methyl-1-[2-(oxolan-2-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one?
The InChIKey is ISLIDDIUISDJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-13-19-16(8-4-9-17(19)22)20(21-13)15-7-2-3-10-18(15)24-12-14-6-5-11-23-14/h2-3,7,10,14,21H,4-6,8-9,11-12H2,1H3.
What are the key properties of 3-methyl-1-[2-(oxolan-2-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one?
3-methyl-1-[2-(oxolan-2-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one has a molecular weight of 325.41 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(oxolan-2-ylmethoxy)phenyl]-2,5,6,7-tetrahydroisoindol-4-one is sourced from PubChem (CID 71811999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).