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

C18H21Cl2NO4 — CID 67620451

IUPAC(3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;(E)-but-2-enedioic acid
SMILESClc1ccc([C@H]2CCC[C@H]3CNC[C@H]32)cc1Cl.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H17Cl2N.C4H4O4/c15-13-5-4-9(6-14(13)16)11-3-1-2-10-7-17-8-12(10)11;5-3(6)1-2-4(7)8/h4-6,10-12,17H,1-3,7-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t10-,11+,12+;/m0./s1
InChIKeyWWGYSUXTQJFVLC-QIEZJPKBSA-N
MW386.28 g/mol
LogP3.81
Rot. Bonds3

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

(3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;(E)-but-2-enedioic acid (PubChem CID 67620451) has the molecular formula C18H21Cl2NO4 and a molecular weight of 386.28 g/mol. Its IUPAC name is (3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;(E)-but-2-enedioic acid
PubChem CID67620451
Molecular FormulaC18H21Cl2NO4
Molecular Weight386.28 g/mol
Exact Mass385.08
IUPAC Name(3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;(E)-but-2-enedioic acid
SMILESClc1ccc([C@H]2CCC[C@H]3CNC[C@H]32)cc1Cl.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H17Cl2N.C4H4O4/c15-13-5-4-9(6-14(13)16)11-3-1-2-10-7-17-8-12(10)11;5-3(6)1-2-4(7)8/h4-6,10-12,17H,1-3,7-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t10-,11+,12+;/m0./s1
InChIKeyWWGYSUXTQJFVLC-QIEZJPKBSA-N
XLogP3.81
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 53.81
H-Bond Donors ≤ 53
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)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;(E)-but-2-enedioic acid?
The IUPAC name of (3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;(E)-but-2-enedioic acid (CID 67620451) is (3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;(E)-but-2-enedioic acid.
What is the SMILES notation for (3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;(E)-but-2-enedioic acid?
The canonical SMILES for (3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;(E)-but-2-enedioic acid is Clc1ccc([C@H]2CCC[C@H]3CNC[C@H]32)cc1Cl.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;(E)-but-2-enedioic acid?
The InChIKey is WWGYSUXTQJFVLC-QIEZJPKBSA-N. The full InChI is InChI=1S/C14H17Cl2N.C4H4O4/c15-13-5-4-9(6-14(13)16)11-3-1-2-10-7-17-8-12(10)11;5-3(6)1-2-4(7)8/h4-6,10-12,17H,1-3,7-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t10-,11+,12+;/m0./s1.
What are the key properties of (3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;(E)-but-2-enedioic acid?
(3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;(E)-but-2-enedioic acid has a molecular weight of 386.28 g/mol, XLogP of 3.81, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;(E)-but-2-enedioic acid is sourced from PubChem (CID 67620451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).