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

C28H25Cl2NO2 — CID 67916021

IUPAC2-[2-(2,6-dichlorophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
SMILESO=C1CCC(c2ccccc2)(c2ccccc2)C2CN(C(=O)Cc3c(Cl)cccc3Cl)CC12
InChIInChI=1S/C28H25Cl2NO2/c29-24-12-7-13-25(30)21(24)16-27(33)31-17-22-23(18-31)28(15-14-26(22)32,19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,22-23H,14-18H2
InChIKeyRHVKLPSSSDQKMH-UHFFFAOYSA-N
MW478.42 g/mol
LogP5.96
Rot. Bonds4

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

2-[2-(2,6-dichlorophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one (PubChem CID 67916021) has the molecular formula C28H25Cl2NO2 and a molecular weight of 478.42 g/mol. Its IUPAC name is 2-[2-(2,6-dichlorophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one.

Molecular Properties

Compound Name2-[2-(2,6-dichlorophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
PubChem CID67916021
Molecular FormulaC28H25Cl2NO2
Molecular Weight478.42 g/mol
Exact Mass477.13
IUPAC Name2-[2-(2,6-dichlorophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
SMILESO=C1CCC(c2ccccc2)(c2ccccc2)C2CN(C(=O)Cc3c(Cl)cccc3Cl)CC12
InChIInChI=1S/C28H25Cl2NO2/c29-24-12-7-13-25(30)21(24)16-27(33)31-17-22-23(18-31)28(15-14-26(22)32,19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,22-23H,14-18H2
InChIKeyRHVKLPSSSDQKMH-UHFFFAOYSA-N
XLogP5.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[2-(2,6-dichlorophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one with MolForge

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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
7,7-diphenyl-2-[2-(2-propan-2-yloxyphenyl)acetyl]-1,3,3a,5,6,7a-hexahydroisoindol-4-one
CID 67916054
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
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,6-dichlorophenyl)ethanone;hydrochloride
CID 120748173
(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-(dimethylamino)phenyl]acetyl]-7,7-bis(2-fluorophenyl)-1,3,3a,5,6,7a-hexahydroisoindol-4-one;hydrochloride
CID 67916215
2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]ethanone
CID 162630901
1-[2-(2,6-dichlorophenyl)acetyl]piperidine-4-carboxylic acid
CID 17494701
2-cyclopentyl-1-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]ethanone
CID 55567234
(3aR,7aR)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one;hydrochloride
CID 22843247
2-(2,6-dichlorophenyl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 55589570

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dichlorophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
The IUPAC name of 2-[2-(2,6-dichlorophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one (CID 67916021) is 2-[2-(2,6-dichlorophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one.
What is the SMILES notation for 2-[2-(2,6-dichlorophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
The canonical SMILES for 2-[2-(2,6-dichlorophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one is O=C1CCC(c2ccccc2)(c2ccccc2)C2CN(C(=O)Cc3c(Cl)cccc3Cl)CC12.
What is the InChIKey of 2-[2-(2,6-dichlorophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
The InChIKey is RHVKLPSSSDQKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2NO2/c29-24-12-7-13-25(30)21(24)16-27(33)31-17-22-23(18-31)28(15-14-26(22)32,19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,22-23H,14-18H2.
What are the key properties of 2-[2-(2,6-dichlorophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
2-[2-(2,6-dichlorophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one has a molecular weight of 478.42 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dichlorophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one is sourced from PubChem (CID 67916021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).