tert-butyl (3aS,6R,7S,7aS)-6-(4-chloro-2-methoxyphenyl)-7-(4-chlorophenyl)-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate

C26H27Cl2NO4 — CID 58952382

IUPACtert-butyl (3aS,6R,7S,7aS)-6-(4-chloro-2-methoxyphenyl)-7-(4-chlorophenyl)-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
SMILESCOc1cc(Cl)ccc1[C@@H]1C=C[C@@H]2C(=O)N(C(=O)OC(C)(C)C)C[C@H]2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H27Cl2NO4/c1-26(2,3)33-25(31)29-14-21-20(24(29)30)12-11-19(18-10-9-17(28)13-22(18)32-4)23(21)15-5-7-16(27)8-6-15/h5-13,19-21,23H,14H2,1-4H3/t19-,20-,21+,23-/m0/s1
InChIKeyUTLREKUDWFDJAC-QXUYBEEESA-N
MW488.41 g/mol
LogP6.45
Rot. Bonds3

About tert-butyl (3aS,6R,7S,7aS)-6-(4-chloro-2-methoxyphenyl)-7-(4-chlorophenyl)-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate

tert-butyl (3aS,6R,7S,7aS)-6-(4-chloro-2-methoxyphenyl)-7-(4-chlorophenyl)-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate (PubChem CID 58952382) has the molecular formula C26H27Cl2NO4 and a molecular weight of 488.41 g/mol. Its IUPAC name is tert-butyl (3aS,6R,7S,7aS)-6-(4-chloro-2-methoxyphenyl)-7-(4-chlorophenyl)-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6R,7S,7aS)-6-(4-chloro-2-methoxyphenyl)-7-(4-chlorophenyl)-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
PubChem CID58952382
Molecular FormulaC26H27Cl2NO4
Molecular Weight488.41 g/mol
Exact Mass487.13
IUPAC Nametert-butyl (3aS,6R,7S,7aS)-6-(4-chloro-2-methoxyphenyl)-7-(4-chlorophenyl)-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
SMILESCOc1cc(Cl)ccc1[C@@H]1C=C[C@@H]2C(=O)N(C(=O)OC(C)(C)C)C[C@H]2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H27Cl2NO4/c1-26(2,3)33-25(31)29-14-21-20(24(29)30)12-11-19(18-10-9-17(28)13-22(18)32-4)23(21)15-5-7-16(27)8-6-15/h5-13,19-21,23H,14H2,1-4H3/t19-,20-,21+,23-/m0/s1
InChIKeyUTLREKUDWFDJAC-QXUYBEEESA-N
XLogP6.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.41
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 58952405
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CID 171624590
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CID 107091953
tert-butyl 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate
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tert-butyl 2-(4-chlorophenyl)-3-methyl-5-oxopyrrolidine-1-carboxylate
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CID 51031794

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6R,7S,7aS)-6-(4-chloro-2-methoxyphenyl)-7-(4-chlorophenyl)-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl (3aS,6R,7S,7aS)-6-(4-chloro-2-methoxyphenyl)-7-(4-chlorophenyl)-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate (CID 58952382) is tert-butyl (3aS,6R,7S,7aS)-6-(4-chloro-2-methoxyphenyl)-7-(4-chlorophenyl)-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6R,7S,7aS)-6-(4-chloro-2-methoxyphenyl)-7-(4-chlorophenyl)-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,6R,7S,7aS)-6-(4-chloro-2-methoxyphenyl)-7-(4-chlorophenyl)-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate is COc1cc(Cl)ccc1[C@@H]1C=C[C@@H]2C(=O)N(C(=O)OC(C)(C)C)C[C@H]2[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (3aS,6R,7S,7aS)-6-(4-chloro-2-methoxyphenyl)-7-(4-chlorophenyl)-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate?
The InChIKey is UTLREKUDWFDJAC-QXUYBEEESA-N. The full InChI is InChI=1S/C26H27Cl2NO4/c1-26(2,3)33-25(31)29-14-21-20(24(29)30)12-11-19(18-10-9-17(28)13-22(18)32-4)23(21)15-5-7-16(27)8-6-15/h5-13,19-21,23H,14H2,1-4H3/t19-,20-,21+,23-/m0/s1.
What are the key properties of tert-butyl (3aS,6R,7S,7aS)-6-(4-chloro-2-methoxyphenyl)-7-(4-chlorophenyl)-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate?
tert-butyl (3aS,6R,7S,7aS)-6-(4-chloro-2-methoxyphenyl)-7-(4-chlorophenyl)-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate has a molecular weight of 488.41 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6R,7S,7aS)-6-(4-chloro-2-methoxyphenyl)-7-(4-chlorophenyl)-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate is sourced from PubChem (CID 58952382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).