(3aR,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5-tetrahydro-2H-isoindol-1-one

C21H19Cl2NO3 — CID 58952448

IUPAC(3aR,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5-tetrahydro-2H-isoindol-1-one
SMILESCOc1ccc([C@@H]2C=C[C@@]3(O)C(=O)NC[C@H]3[C@H]2c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C21H19Cl2NO3/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/h2-10,16-17,19,26H,11H2,1H3,(H,24,25)/t16-,17-,19-,21-/m0/s1
InChIKeyYKSLFMLADFSZSR-VKRLORBYSA-N
MW404.29 g/mol
LogP3.92
Rot. Bonds3

About (3aR,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5-tetrahydro-2H-isoindol-1-one

(3aR,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5-tetrahydro-2H-isoindol-1-one (PubChem CID 58952448) has the molecular formula C21H19Cl2NO3 and a molecular weight of 404.29 g/mol. Its IUPAC name is (3aR,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5-tetrahydro-2H-isoindol-1-one.

Molecular Properties

Compound Name(3aR,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5-tetrahydro-2H-isoindol-1-one
PubChem CID58952448
Molecular FormulaC21H19Cl2NO3
Molecular Weight404.29 g/mol
Exact Mass403.07
IUPAC Name(3aR,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5-tetrahydro-2H-isoindol-1-one
SMILESCOc1ccc([C@@H]2C=C[C@@]3(O)C(=O)NC[C@H]3[C@H]2c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C21H19Cl2NO3/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/h2-10,16-17,19,26H,11H2,1H3,(H,24,25)/t16-,17-,19-,21-/m0/s1
InChIKeyYKSLFMLADFSZSR-VKRLORBYSA-N
XLogP3.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5-tetrahydro-2H-isoindol-1-one?
The IUPAC name of (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) is (3aR,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5-tetrahydro-2H-isoindol-1-one.
What is the SMILES notation for (3aR,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5-tetrahydro-2H-isoindol-1-one?
The canonical SMILES for (3aR,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5-tetrahydro-2H-isoindol-1-one is COc1ccc([C@@H]2C=C[C@@]3(O)C(=O)NC[C@H]3[C@H]2c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of (3aR,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5-tetrahydro-2H-isoindol-1-one?
The InChIKey is YKSLFMLADFSZSR-VKRLORBYSA-N. The full InChI is InChI=1S/C21H19Cl2NO3/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/h2-10,16-17,19,26H,11H2,1H3,(H,24,25)/t16-,17-,19-,21-/m0/s1.
What are the key properties of (3aR,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5-tetrahydro-2H-isoindol-1-one?
(3aR,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5-tetrahydro-2H-isoindol-1-one has a molecular weight of 404.29 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5-tetrahydro-2H-isoindol-1-one is sourced from PubChem (CID 58952448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).