2-benzyl-3-[(4-methylphenyl)methoxy]-3-phenylisoindol-1-one

C29H25NO2 — CID 59824788

IUPAC2-benzyl-3-[(4-methylphenyl)methoxy]-3-phenylisoindol-1-one
SMILESCc1ccc(COC2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C29H25NO2/c1-22-16-18-24(19-17-22)21-32-29(25-12-6-3-7-13-25)27-15-9-8-14-26(27)28(31)30(29)20-23-10-4-2-5-11-23/h2-19H,20-21H2,1H3
InChIKeyVSCNMUXVBVCMKI-UHFFFAOYSA-N
MW419.52 g/mol
LogP6.07
Rot. Bonds6

About 2-benzyl-3-[(4-methylphenyl)methoxy]-3-phenylisoindol-1-one

2-benzyl-3-[(4-methylphenyl)methoxy]-3-phenylisoindol-1-one (PubChem CID 59824788) has the molecular formula C29H25NO2 and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-benzyl-3-[(4-methylphenyl)methoxy]-3-phenylisoindol-1-one.

Molecular Properties

Compound Name2-benzyl-3-[(4-methylphenyl)methoxy]-3-phenylisoindol-1-one
PubChem CID59824788
Molecular FormulaC29H25NO2
Molecular Weight419.52 g/mol
Exact Mass419.19
IUPAC Name2-benzyl-3-[(4-methylphenyl)methoxy]-3-phenylisoindol-1-one
SMILESCc1ccc(COC2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C29H25NO2/c1-22-16-18-24(19-17-22)21-32-29(25-12-6-3-7-13-25)27-15-9-8-14-26(27)28(31)30(29)20-23-10-4-2-5-11-23/h2-19H,20-21H2,1H3
InChIKeyVSCNMUXVBVCMKI-UHFFFAOYSA-N
XLogP6.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9b-phenyl-2,3-dihydro[1,3]oxazolo[2,3-a]isoindol-5(9bH)-one
CID 455106
2-(4-fluorobenzyl)-3-methoxy-2,3-dihydro-1H-isoindol-1-one
CID 23724287
3-Benzyl-2-cyclohexyl-3-hydroxy-1-isoindolinone
CID 2955856
3-Hydroxy-3-phenyl-2-(2-phenylethyl)-1-isoindolinone
CID 2974992
MS-2764
CID 3796131
10b-phenyl-3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one
CID 455110
Isoindolinone scaffold, 30
CID 16090393
Isoindolinone scaffold, 53
CID 16090405
Isoindolinone scaffold, 65
CID 16090412
Isoindolinone scaffold, 13
CID 16090434
Isoindolinone scaffold, 24
CID 16090439
Isoindolinone scaffold, 28
CID 16090441

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(4-methylphenyl)methoxy]-3-phenylisoindol-1-one?
The IUPAC name of 2-benzyl-3-[(4-methylphenyl)methoxy]-3-phenylisoindol-1-one (CID 59824788) is 2-benzyl-3-[(4-methylphenyl)methoxy]-3-phenylisoindol-1-one.
What is the SMILES notation for 2-benzyl-3-[(4-methylphenyl)methoxy]-3-phenylisoindol-1-one?
The canonical SMILES for 2-benzyl-3-[(4-methylphenyl)methoxy]-3-phenylisoindol-1-one is Cc1ccc(COC2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-3-[(4-methylphenyl)methoxy]-3-phenylisoindol-1-one?
The InChIKey is VSCNMUXVBVCMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO2/c1-22-16-18-24(19-17-22)21-32-29(25-12-6-3-7-13-25)27-15-9-8-14-26(27)28(31)30(29)20-23-10-4-2-5-11-23/h2-19H,20-21H2,1H3.
What are the key properties of 2-benzyl-3-[(4-methylphenyl)methoxy]-3-phenylisoindol-1-one?
2-benzyl-3-[(4-methylphenyl)methoxy]-3-phenylisoindol-1-one has a molecular weight of 419.52 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(4-methylphenyl)methoxy]-3-phenylisoindol-1-one is sourced from PubChem (CID 59824788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).