(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

C26H29Cl2NO3 — CID 58952581

IUPAC(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
SMILESCC[C@@]12CC[C@@H](c3ccc(OCC(C)=O)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1[C@@H](C)NC2=O
InChIInChI=1S/C26H29Cl2NO3/c1-4-26-12-11-21(20-10-9-19(13-22(20)28)32-14-15(2)30)23(17-5-7-18(27)8-6-17)24(26)16(3)29-25(26)31/h5-10,13,16,21,23-24H,4,11-12,14H2,1-3H3,(H,29,31)/t16-,21+,23+,24+,26-/m1/s1
InChIKeyJVGPWNNKZIYRRI-MYBQBWNSSA-N
MW474.43 g/mol
LogP6.15
Rot. Bonds6

About (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

(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 (PubChem CID 58952581) has the molecular formula C26H29Cl2NO3 and a molecular weight of 474.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58952581
Molecular FormulaC26H29Cl2NO3
Molecular Weight474.43 g/mol
Exact Mass473.15
IUPAC Name(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
SMILESCC[C@@]12CC[C@@H](c3ccc(OCC(C)=O)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1[C@@H](C)NC2=O
InChIInChI=1S/C26H29Cl2NO3/c1-4-26-12-11-21(20-10-9-19(13-22(20)28)32-14-15(2)30)23(17-5-7-18(27)8-6-17)24(26)16(3)29-25(26)31/h5-10,13,16,21,23-24H,4,11-12,14H2,1-3H3,(H,29,31)/t16-,21+,23+,24+,26-/m1/s1
InChIKeyJVGPWNNKZIYRRI-MYBQBWNSSA-N
XLogP6.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.43
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]12CC[C@@H](c3ccc(OCC(C)=O)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1[C@@H](C)NC2=O.
What is the InChIKey of (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?
The InChIKey is JVGPWNNKZIYRRI-MYBQBWNSSA-N. The full InChI is InChI=1S/C26H29Cl2NO3/c1-4-26-12-11-21(20-10-9-19(13-22(20)28)32-14-15(2)30)23(17-5-7-18(27)8-6-17)24(26)16(3)29-25(26)31/h5-10,13,16,21,23-24H,4,11-12,14H2,1-3H3,(H,29,31)/t16-,21+,23+,24+,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 474.43 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58952581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).