7,7-diphenyl-2-[2-(2-propan-2-yloxyphenyl)acetyl]-1,3,3a,5,6,7a-hexahydroisoindol-4-one

C31H33NO3 — CID 67916054

IUPAC7,7-diphenyl-2-[2-(2-propan-2-yloxyphenyl)acetyl]-1,3,3a,5,6,7a-hexahydroisoindol-4-one
SMILESCC(C)Oc1ccccc1CC(=O)N1CC2C(=O)CCC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C31H33NO3/c1-22(2)35-29-16-10-9-11-23(29)19-30(34)32-20-26-27(21-32)31(18-17-28(26)33,24-12-5-3-6-13-24)25-14-7-4-8-15-25/h3-16,22,26-27H,17-21H2,1-2H3
InChIKeyWWOPCMCVQVQZIM-UHFFFAOYSA-N
MW467.61 g/mol
LogP5.44
Rot. Bonds6

About 7,7-diphenyl-2-[2-(2-propan-2-yloxyphenyl)acetyl]-1,3,3a,5,6,7a-hexahydroisoindol-4-one

7,7-diphenyl-2-[2-(2-propan-2-yloxyphenyl)acetyl]-1,3,3a,5,6,7a-hexahydroisoindol-4-one (PubChem CID 67916054) has the molecular formula C31H33NO3 and a molecular weight of 467.61 g/mol. Its IUPAC name is 7,7-diphenyl-2-[2-(2-propan-2-yloxyphenyl)acetyl]-1,3,3a,5,6,7a-hexahydroisoindol-4-one.

Molecular Properties

Compound Name7,7-diphenyl-2-[2-(2-propan-2-yloxyphenyl)acetyl]-1,3,3a,5,6,7a-hexahydroisoindol-4-one
PubChem CID67916054
Molecular FormulaC31H33NO3
Molecular Weight467.61 g/mol
Exact Mass467.25
IUPAC Name7,7-diphenyl-2-[2-(2-propan-2-yloxyphenyl)acetyl]-1,3,3a,5,6,7a-hexahydroisoindol-4-one
SMILESCC(C)Oc1ccccc1CC(=O)N1CC2C(=O)CCC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C31H33NO3/c1-22(2)35-29-16-10-9-11-23(29)19-30(34)32-20-26-27(21-32)31(18-17-28(26)33,24-12-5-3-6-13-24)25-14-7-4-8-15-25/h3-16,22,26-27H,17-21H2,1-2H3
InChIKeyWWOPCMCVQVQZIM-UHFFFAOYSA-N
XLogP5.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-aminophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
CID 67915941
(3aR,7aR)-2-[(2R)-2-(2-methoxyphenyl)propanoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
CID 22843241
2-[2-(2,6-dichlorophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
CID 67916021
(3aR,7aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
CID 22843232
(3aR,7aR)-2-[C-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbonimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
CID 22843226
2-(C-benzyl-N-methylcarbonimidoyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
CID 67915795
methyl 2-[[1-(7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl)-2-phenylethylidene]amino]acetate
CID 67916083
2-[2-[2-(dimethylamino)phenyl]acetyl]-7,7-bis(2-fluorophenyl)-1,3,3a,5,6,7a-hexahydroisoindol-4-one;hydrochloride
CID 67916215
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone
CID 124611306
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone
CID 119934244
(3aS,7aS)-2-[2-(2-propan-2-yloxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627565
1-[(3S)-3-(methylamino)piperidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone
CID 124574868

Frequently Asked Questions

What is the IUPAC name of 7,7-diphenyl-2-[2-(2-propan-2-yloxyphenyl)acetyl]-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
The IUPAC name of 7,7-diphenyl-2-[2-(2-propan-2-yloxyphenyl)acetyl]-1,3,3a,5,6,7a-hexahydroisoindol-4-one (CID 67916054) is 7,7-diphenyl-2-[2-(2-propan-2-yloxyphenyl)acetyl]-1,3,3a,5,6,7a-hexahydroisoindol-4-one.
What is the SMILES notation for 7,7-diphenyl-2-[2-(2-propan-2-yloxyphenyl)acetyl]-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
The canonical SMILES for 7,7-diphenyl-2-[2-(2-propan-2-yloxyphenyl)acetyl]-1,3,3a,5,6,7a-hexahydroisoindol-4-one is CC(C)Oc1ccccc1CC(=O)N1CC2C(=O)CCC(c3ccccc3)(c3ccccc3)C2C1.
What is the InChIKey of 7,7-diphenyl-2-[2-(2-propan-2-yloxyphenyl)acetyl]-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
The InChIKey is WWOPCMCVQVQZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO3/c1-22(2)35-29-16-10-9-11-23(29)19-30(34)32-20-26-27(21-32)31(18-17-28(26)33,24-12-5-3-6-13-24)25-14-7-4-8-15-25/h3-16,22,26-27H,17-21H2,1-2H3.
What are the key properties of 7,7-diphenyl-2-[2-(2-propan-2-yloxyphenyl)acetyl]-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
7,7-diphenyl-2-[2-(2-propan-2-yloxyphenyl)acetyl]-1,3,3a,5,6,7a-hexahydroisoindol-4-one has a molecular weight of 467.61 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-diphenyl-2-[2-(2-propan-2-yloxyphenyl)acetyl]-1,3,3a,5,6,7a-hexahydroisoindol-4-one is sourced from PubChem (CID 67916054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).