3-[(4-methylphenyl)methoxy]-3-phenyl-2-propylisoindol-1-one

C25H25NO2 — CID 59824818

IUPAC3-[(4-methylphenyl)methoxy]-3-phenyl-2-propylisoindol-1-one
SMILESCCCN1C(=O)c2ccccc2C1(OCc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C25H25NO2/c1-3-17-26-24(27)22-11-7-8-12-23(22)25(26,21-9-5-4-6-10-21)28-18-20-15-13-19(2)14-16-20/h4-16H,3,17-18H2,1-2H3
InChIKeyIZEPGQNKNHHFCA-UHFFFAOYSA-N
MW371.48 g/mol
LogP5.28
Rot. Bonds6

About 3-[(4-methylphenyl)methoxy]-3-phenyl-2-propylisoindol-1-one

3-[(4-methylphenyl)methoxy]-3-phenyl-2-propylisoindol-1-one (PubChem CID 59824818) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methoxy]-3-phenyl-2-propylisoindol-1-one.

Molecular Properties

Compound Name3-[(4-methylphenyl)methoxy]-3-phenyl-2-propylisoindol-1-one
PubChem CID59824818
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Name3-[(4-methylphenyl)methoxy]-3-phenyl-2-propylisoindol-1-one
SMILESCCCN1C(=O)c2ccccc2C1(OCc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C25H25NO2/c1-3-17-26-24(27)22-11-7-8-12-23(22)25(26,21-9-5-4-6-10-21)28-18-20-15-13-19(2)14-16-20/h4-16H,3,17-18H2,1-2H3
InChIKeyIZEPGQNKNHHFCA-UHFFFAOYSA-N
XLogP5.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.28
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
methyl 2-[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidine-1-carbonyl]benzoate
CID 489818
3-Hydroxy-3-benzyl-2-prop-2-enylisoindolin-1-one
CID 2957302
2-[2-(4-chlorophenyl)ethyl]-3-methoxy-2,3-dihydro-1H-isoindol-1-one
CID 5002944
2-(4-fluorobenzyl)-3-methoxy-2,3-dihydro-1H-isoindol-1-one
CID 23724287
3-Benzyl-3-hydroxy-2-(3-morpholin-4-ylpropyl)isoindolin-1-one
CID 623769
2-Benzyl-3-hydroxy-3-methyl-2,3-dihydro-isoindol-1-one
CID 650824
3-Benzyl-2-cyclohexyl-3-hydroxy-1-isoindolinone
CID 2955856
(+/-)-(S)-3-(4-Chlorophenyl)-2-[1-(4-chlorophenyl)ethyl]-3-(4-hydroxybutoxy)-2,3-dihydroisoindol-1-one
CID 51350512
3-Hydroxy-3-phenyl-2-(2-phenylethyl)-1-isoindolinone
CID 2974992
MS-2764
CID 3796131
(3S)-3-methyl-9b-phenyl-2,3-dihydrooxazolo[2,3-a]isoindol-5-one
CID 455114

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methoxy]-3-phenyl-2-propylisoindol-1-one?
The IUPAC name of 3-[(4-methylphenyl)methoxy]-3-phenyl-2-propylisoindol-1-one (CID 59824818) is 3-[(4-methylphenyl)methoxy]-3-phenyl-2-propylisoindol-1-one.
What is the SMILES notation for 3-[(4-methylphenyl)methoxy]-3-phenyl-2-propylisoindol-1-one?
The canonical SMILES for 3-[(4-methylphenyl)methoxy]-3-phenyl-2-propylisoindol-1-one is CCCN1C(=O)c2ccccc2C1(OCc1ccc(C)cc1)c1ccccc1.
What is the InChIKey of 3-[(4-methylphenyl)methoxy]-3-phenyl-2-propylisoindol-1-one?
The InChIKey is IZEPGQNKNHHFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO2/c1-3-17-26-24(27)22-11-7-8-12-23(22)25(26,21-9-5-4-6-10-21)28-18-20-15-13-19(2)14-16-20/h4-16H,3,17-18H2,1-2H3.
What are the key properties of 3-[(4-methylphenyl)methoxy]-3-phenyl-2-propylisoindol-1-one?
3-[(4-methylphenyl)methoxy]-3-phenyl-2-propylisoindol-1-one has a molecular weight of 371.48 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methoxy]-3-phenyl-2-propylisoindol-1-one is sourced from PubChem (CID 59824818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).