2-methyl-3-[4-(4-methylphenoxy)phenyl]-3-(4-methylphenyl)isoindol-1-one

C29H25NO2 — CID 58963193

IUPAC2-methyl-3-[4-(4-methylphenoxy)phenyl]-3-(4-methylphenyl)isoindol-1-one
SMILESCc1ccc(Oc2ccc(C3(c4ccc(C)cc4)c4ccccc4C(=O)N3C)cc2)cc1
InChIInChI=1S/C29H25NO2/c1-20-8-12-22(13-9-20)29(27-7-5-4-6-26(27)28(31)30(29)3)23-14-18-25(19-15-23)32-24-16-10-21(2)11-17-24/h4-19H,1-3H3
InChIKeyVGQBNFUTTWPIMT-UHFFFAOYSA-N
MW419.52 g/mol
LogP6.47
Rot. Bonds4

About 2-methyl-3-[4-(4-methylphenoxy)phenyl]-3-(4-methylphenyl)isoindol-1-one

2-methyl-3-[4-(4-methylphenoxy)phenyl]-3-(4-methylphenyl)isoindol-1-one (PubChem CID 58963193) has the molecular formula C29H25NO2 and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-methyl-3-[4-(4-methylphenoxy)phenyl]-3-(4-methylphenyl)isoindol-1-one.

Molecular Properties

Compound Name2-methyl-3-[4-(4-methylphenoxy)phenyl]-3-(4-methylphenyl)isoindol-1-one
PubChem CID58963193
Molecular FormulaC29H25NO2
Molecular Weight419.52 g/mol
Exact Mass419.19
IUPAC Name2-methyl-3-[4-(4-methylphenoxy)phenyl]-3-(4-methylphenyl)isoindol-1-one
SMILESCc1ccc(Oc2ccc(C3(c4ccc(C)cc4)c4ccccc4C(=O)N3C)cc2)cc1
InChIInChI=1S/C29H25NO2/c1-20-8-12-22(13-9-20)29(27-7-5-4-6-26(27)28(31)30(29)3)23-14-18-25(19-15-23)32-24-16-10-21(2)11-17-24/h4-19H,1-3H3
InChIKeyVGQBNFUTTWPIMT-UHFFFAOYSA-N
XLogP6.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3,3-bis[4-(oxiran-2-ylmethoxy)phenyl]isoindol-1-one
CID 146339293
[4-[1-(4-cyanatophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]phenyl] cyanate
CID 141498622
ethynyl [4-[1-(4-methylphenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] carbonate
CID 144664561
4-[1-(4-cyanophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]benzonitrile
CID 175909172
2,3-bis(4-methylphenoxy)naphthalene-1,4-dione
CID 14091253
2-methyl-5-[4-[2-[4-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
CID 58823050
3-amino-2-methoxy-3-[(4-methylphenoxy)methyl]isoindol-1-one
CID 175790598
3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-2H-inden-1-one
CID 161104122
3-hydroxy-2-methyl-3-(phenoxymethyl)isoindol-1-one
CID 86053529
(3R)-3-hydroxy-2-methyl-3-phenylisoindol-1-one
CID 848840
[4-[1-(4-cyanatophenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] cyanate
CID 141498623
9b-(4-methylphenyl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one
CID 14592315

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(4-methylphenoxy)phenyl]-3-(4-methylphenyl)isoindol-1-one?
The IUPAC name of 2-methyl-3-[4-(4-methylphenoxy)phenyl]-3-(4-methylphenyl)isoindol-1-one (CID 58963193) is 2-methyl-3-[4-(4-methylphenoxy)phenyl]-3-(4-methylphenyl)isoindol-1-one.
What is the SMILES notation for 2-methyl-3-[4-(4-methylphenoxy)phenyl]-3-(4-methylphenyl)isoindol-1-one?
The canonical SMILES for 2-methyl-3-[4-(4-methylphenoxy)phenyl]-3-(4-methylphenyl)isoindol-1-one is Cc1ccc(Oc2ccc(C3(c4ccc(C)cc4)c4ccccc4C(=O)N3C)cc2)cc1.
What is the InChIKey of 2-methyl-3-[4-(4-methylphenoxy)phenyl]-3-(4-methylphenyl)isoindol-1-one?
The InChIKey is VGQBNFUTTWPIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO2/c1-20-8-12-22(13-9-20)29(27-7-5-4-6-26(27)28(31)30(29)3)23-14-18-25(19-15-23)32-24-16-10-21(2)11-17-24/h4-19H,1-3H3.
What are the key properties of 2-methyl-3-[4-(4-methylphenoxy)phenyl]-3-(4-methylphenyl)isoindol-1-one?
2-methyl-3-[4-(4-methylphenoxy)phenyl]-3-(4-methylphenyl)isoindol-1-one has a molecular weight of 419.52 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(4-methylphenoxy)phenyl]-3-(4-methylphenyl)isoindol-1-one is sourced from PubChem (CID 58963193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).