5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one

C21H21Cl2NO3 — CID 25005385

IUPAC5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
SMILESCOc1ccc(C2CCC3(O)C(=O)NCC3C2c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C21H21Cl2NO3/c1-27-14-6-7-15(18(23)10-14)16-8-9-21(26)17(11-24-20(21)25)19(16)12-2-4-13(22)5-3-12/h2-7,10,16-17,19,26H,8-9,11H2,1H3,(H,24,25)
InChIKeyBKNJRPROBHULSM-UHFFFAOYSA-N
MW406.31 g/mol
LogP4.14
Rot. Bonds3

About 5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one

5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one (PubChem CID 25005385) has the molecular formula C21H21Cl2NO3 and a molecular weight of 406.31 g/mol. Its IUPAC name is 5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one.

Molecular Properties

Compound Name5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
PubChem CID25005385
Molecular FormulaC21H21Cl2NO3
Molecular Weight406.31 g/mol
Exact Mass405.09
IUPAC Name5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
SMILESCOc1ccc(C2CCC3(O)C(=O)NCC3C2c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C21H21Cl2NO3/c1-27-14-6-7-15(18(23)10-14)16-8-9-21(26)17(11-24-20(21)25)19(16)12-2-4-13(22)5-3-12/h2-7,10,16-17,19,26H,8-9,11H2,1H3,(H,24,25)
InChIKeyBKNJRPROBHULSM-UHFFFAOYSA-N
XLogP4.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-[(3,4-difluorophenyl)methyl]-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
CID 58952248
(3aR,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5-tetrahydro-2H-isoindol-1-one
CID 58952448
(3aR,4S,5R,7aS)-7a-amino-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
CID 58952291
4-[(3aR,4R,5S,7aS)-4-(4-chlorophenyl)-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorobenzonitrile
CID 58952174
2-methoxyethyl N-[(3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate
CID 71176169
(3R,4S)-4-(2-chloro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 155904610
1-[[(3aR,6R,7S,7aS)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methyl]-3-cyclohexylurea
CID 143512145
(3R,3aS,4S,5R,7aR)-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-(2-chloro-4-hydroxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
CID 157067592
(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
CID 58952097
(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(2-oxopropoxy)phenyl]-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
CID 58952581
(3R,3aS,4S,5R,7aR)-7a-acetyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
CID 58952305
(1S,2R)-2-(4-chlorophenyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 125482572

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
The IUPAC name of 5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one (CID 25005385) is 5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one.
What is the SMILES notation for 5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
The canonical SMILES for 5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one is COc1ccc(C2CCC3(O)C(=O)NCC3C2c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
The InChIKey is BKNJRPROBHULSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO3/c1-27-14-6-7-15(18(23)10-14)16-8-9-21(26)17(11-24-20(21)25)19(16)12-2-4-13(22)5-3-12/h2-7,10,16-17,19,26H,8-9,11H2,1H3,(H,24,25).
What are the key properties of 5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one has a molecular weight of 406.31 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one is sourced from PubChem (CID 25005385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).