tert-butyl (1S,3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3a-ethoxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate

C28H32Cl3NO4 — CID 91227809

IUPACtert-butyl (1S,3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3a-ethoxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate
SMILESCCO[C@@]12CC[C@@H](c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1[C@H](C)N(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C28H32Cl3NO4/c1-6-35-28-14-13-21(20-12-11-19(30)15-22(20)31)23(17-7-9-18(29)10-8-17)24(28)16(2)32(25(28)33)26(34)36-27(3,4)5/h7-12,15-16,21,23-24H,6,13-14H2,1-5H3/t16-,21-,23-,24-,28-/m0/s1
InChIKeyOMEKEFUUHMFGAS-BGJHJFKHSA-N
MW552.93 g/mol
LogP7.87
Rot. Bonds4

About tert-butyl (1S,3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3a-ethoxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate

tert-butyl (1S,3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3a-ethoxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate (PubChem CID 91227809) has the molecular formula C28H32Cl3NO4 and a molecular weight of 552.93 g/mol. Its IUPAC name is tert-butyl (1S,3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3a-ethoxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3a-ethoxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate
PubChem CID91227809
Molecular FormulaC28H32Cl3NO4
Molecular Weight552.93 g/mol
Exact Mass551.14
IUPAC Nametert-butyl (1S,3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3a-ethoxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate
SMILESCCO[C@@]12CC[C@@H](c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1[C@H](C)N(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C28H32Cl3NO4/c1-6-35-28-14-13-21(20-12-11-19(30)15-22(20)31)23(17-7-9-18(29)10-8-17)24(28)16(2)32(25(28)33)26(34)36-27(3,4)5/h7-12,15-16,21,23-24H,6,13-14H2,1-5H3/t16-,21-,23-,24-,28-/m0/s1
InChIKeyOMEKEFUUHMFGAS-BGJHJFKHSA-N
XLogP7.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.93
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3a-ethoxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate
CID 58952577
bis((3R,3aS,4S,5R,7aR)-5-(4-butoxy-2-chlorophenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one);(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-[2-chloro-4-(2-propoxyethoxy)phenyl]-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;tert-butyl (1R,3aS,6R,7S,7aR)-6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3a-hydroxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate
CID 158126315
(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-7a-propyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
CID 58952292
(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
(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-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)-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
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 2-(4-chlorophenyl)-3-methyl-5-oxopyrrolidine-1-carboxylate
CID 90964644
tert-butyl (1S,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(5-chloro-2-pyridinyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate
CID 91322887
N-[2-[4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenoxy]ethyl]propanamide
CID 58952123
(3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-7a-[(3-isocyanophenyl)methyl]-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
CID 58952521

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3a-ethoxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl (1S,3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3a-ethoxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate (CID 91227809) is tert-butyl (1S,3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3a-ethoxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3a-ethoxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3a-ethoxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate is CCO[C@@]12CC[C@@H](c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1[C@H](C)N(C(=O)OC(C)(C)C)C2=O.
What is the InChIKey of tert-butyl (1S,3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3a-ethoxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate?
The InChIKey is OMEKEFUUHMFGAS-BGJHJFKHSA-N. The full InChI is InChI=1S/C28H32Cl3NO4/c1-6-35-28-14-13-21(20-12-11-19(30)15-22(20)31)23(17-7-9-18(29)10-8-17)24(28)16(2)32(25(28)33)26(34)36-27(3,4)5/h7-12,15-16,21,23-24H,6,13-14H2,1-5H3/t16-,21-,23-,24-,28-/m0/s1.
What are the key properties of tert-butyl (1S,3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3a-ethoxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate?
tert-butyl (1S,3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3a-ethoxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate has a molecular weight of 552.93 g/mol, XLogP of 7.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3a-ethoxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate is sourced from PubChem (CID 91227809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).