(3aS,4S,5R,7aR)-5-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-(4-chlorophenyl)-7a-ethyl-3,3-dimethyl-2,3a,4,5,6,7-hexahydroisoindol-1-one

C29H37Cl2NO4 — CID 143512354

IUPAC(3aS,4S,5R,7aR)-5-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-(4-chlorophenyl)-7a-ethyl-3,3-dimethyl-2,3a,4,5,6,7-hexahydroisoindol-1-one
SMILESCC[C@@]12CC[C@@H](c3ccc(OCCOCCOC)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1C(C)(C)NC2=O
InChIInChI=1S/C29H37Cl2NO4/c1-5-29-13-12-23(22-11-10-21(18-24(22)31)36-17-16-35-15-14-34-4)25(19-6-8-20(30)9-7-19)26(29)28(2,3)32-27(29)33/h6-11,18,23,25-26H,5,12-17H2,1-4H3,(H,32,33)/t23-,25-,26+,29+/m0/s1
InChIKeyHLCWMVKVTAKFSM-PVUQUFGYSA-N
MW534.52 g/mol
LogP6.62
Rot. Bonds10

About (3aS,4S,5R,7aR)-5-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-(4-chlorophenyl)-7a-ethyl-3,3-dimethyl-2,3a,4,5,6,7-hexahydroisoindol-1-one

(3aS,4S,5R,7aR)-5-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-(4-chlorophenyl)-7a-ethyl-3,3-dimethyl-2,3a,4,5,6,7-hexahydroisoindol-1-one (PubChem CID 143512354) has the molecular formula C29H37Cl2NO4 and a molecular weight of 534.52 g/mol. Its IUPAC name is (3aS,4S,5R,7aR)-5-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-(4-chlorophenyl)-7a-ethyl-3,3-dimethyl-2,3a,4,5,6,7-hexahydroisoindol-1-one.

Molecular Properties

Compound Name(3aS,4S,5R,7aR)-5-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-(4-chlorophenyl)-7a-ethyl-3,3-dimethyl-2,3a,4,5,6,7-hexahydroisoindol-1-one
PubChem CID143512354
Molecular FormulaC29H37Cl2NO4
Molecular Weight534.52 g/mol
Exact Mass533.21
IUPAC Name(3aS,4S,5R,7aR)-5-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-(4-chlorophenyl)-7a-ethyl-3,3-dimethyl-2,3a,4,5,6,7-hexahydroisoindol-1-one
SMILESCC[C@@]12CC[C@@H](c3ccc(OCCOCCOC)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1C(C)(C)NC2=O
InChIInChI=1S/C29H37Cl2NO4/c1-5-29-13-12-23(22-11-10-21(18-24(22)31)36-17-16-35-15-14-34-4)25(19-6-8-20(30)9-7-19)26(29)28(2,3)32-27(29)33/h6-11,18,23,25-26H,5,12-17H2,1-4H3,(H,32,33)/t23-,25-,26+,29+/m0/s1
InChIKeyHLCWMVKVTAKFSM-PVUQUFGYSA-N
XLogP6.62
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.52
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,7aR)-5-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-(4-chlorophenyl)-7a-ethyl-3,3-dimethyl-2,3a,4,5,6,7-hexahydroisoindol-1-one?
The IUPAC name of (3aS,4S,5R,7aR)-5-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-(4-chlorophenyl)-7a-ethyl-3,3-dimethyl-2,3a,4,5,6,7-hexahydroisoindol-1-one (CID 143512354) is (3aS,4S,5R,7aR)-5-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-(4-chlorophenyl)-7a-ethyl-3,3-dimethyl-2,3a,4,5,6,7-hexahydroisoindol-1-one.
What is the SMILES notation for (3aS,4S,5R,7aR)-5-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-(4-chlorophenyl)-7a-ethyl-3,3-dimethyl-2,3a,4,5,6,7-hexahydroisoindol-1-one?
The canonical SMILES for (3aS,4S,5R,7aR)-5-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-(4-chlorophenyl)-7a-ethyl-3,3-dimethyl-2,3a,4,5,6,7-hexahydroisoindol-1-one is CC[C@@]12CC[C@@H](c3ccc(OCCOCCOC)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1C(C)(C)NC2=O.
What is the InChIKey of (3aS,4S,5R,7aR)-5-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-(4-chlorophenyl)-7a-ethyl-3,3-dimethyl-2,3a,4,5,6,7-hexahydroisoindol-1-one?
The InChIKey is HLCWMVKVTAKFSM-PVUQUFGYSA-N. The full InChI is InChI=1S/C29H37Cl2NO4/c1-5-29-13-12-23(22-11-10-21(18-24(22)31)36-17-16-35-15-14-34-4)25(19-6-8-20(30)9-7-19)26(29)28(2,3)32-27(29)33/h6-11,18,23,25-26H,5,12-17H2,1-4H3,(H,32,33)/t23-,25-,26+,29+/m0/s1.
What are the key properties of (3aS,4S,5R,7aR)-5-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-(4-chlorophenyl)-7a-ethyl-3,3-dimethyl-2,3a,4,5,6,7-hexahydroisoindol-1-one?
(3aS,4S,5R,7aR)-5-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-(4-chlorophenyl)-7a-ethyl-3,3-dimethyl-2,3a,4,5,6,7-hexahydroisoindol-1-one has a molecular weight of 534.52 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,7aR)-5-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-(4-chlorophenyl)-7a-ethyl-3,3-dimethyl-2,3a,4,5,6,7-hexahydroisoindol-1-one is sourced from PubChem (CID 143512354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).