(3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid

C19H23Cl2NO4 — CID 67618356

IUPAC(3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid
SMILESCN1C[C@@H]2CCC[C@H](c3ccc(Cl)c(Cl)c3)[C@@H]2C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H19Cl2N.C4H4O4/c1-18-8-11-3-2-4-12(13(11)9-18)10-5-6-14(16)15(17)7-10;5-3(6)1-2-4(7)8/h5-7,11-13H,2-4,8-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-,12+,13+;/m0./s1
InChIKeyCUUQHYJVMZSMOL-CQMKFJIXSA-N
MW400.30 g/mol
LogP4.15
Rot. Bonds3

About (3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid

(3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid (PubChem CID 67618356) has the molecular formula C19H23Cl2NO4 and a molecular weight of 400.30 g/mol. Its IUPAC name is (3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid
PubChem CID67618356
Molecular FormulaC19H23Cl2NO4
Molecular Weight400.30 g/mol
Exact Mass399.10
IUPAC Name(3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid
SMILESCN1C[C@@H]2CCC[C@H](c3ccc(Cl)c(Cl)c3)[C@@H]2C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H19Cl2N.C4H4O4/c1-18-8-11-3-2-4-12(13(11)9-18)10-5-6-14(16)15(17)7-10;5-3(6)1-2-4(7)8/h5-7,11-13H,2-4,8-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-,12+,13+;/m0./s1
InChIKeyCUUQHYJVMZSMOL-CQMKFJIXSA-N
XLogP4.15
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid?
The IUPAC name of (3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid (CID 67618356) is (3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid.
What is the SMILES notation for (3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid?
The canonical SMILES for (3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid is CN1C[C@@H]2CCC[C@H](c3ccc(Cl)c(Cl)c3)[C@@H]2C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid?
The InChIKey is CUUQHYJVMZSMOL-CQMKFJIXSA-N. The full InChI is InChI=1S/C15H19Cl2N.C4H4O4/c1-18-8-11-3-2-4-12(13(11)9-18)10-5-6-14(16)15(17)7-10;5-3(6)1-2-4(7)8/h5-7,11-13H,2-4,8-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-,12+,13+;/m0./s1.
What are the key properties of (3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid?
(3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid has a molecular weight of 400.30 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid is sourced from PubChem (CID 67618356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).