1-tert-butyl-2-(2,2,2-trichloroacetyl)-3,4-dihydro-1H-benzo[g]isoquinoline-5,10-dione

C19H18Cl3NO3 — CID 50994721

IUPAC1-tert-butyl-2-(2,2,2-trichloroacetyl)-3,4-dihydro-1H-benzo[g]isoquinoline-5,10-dione
SMILESCC(C)(C)C1C2=C(CCN1C(=O)C(Cl)(Cl)Cl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H18Cl3NO3/c1-18(2,3)16-13-12(8-9-23(16)17(26)19(20,21)22)14(24)10-6-4-5-7-11(10)15(13)25/h4-7,16H,8-9H2,1-3H3
InChIKeyOTJYXJYBHLFGHG-UHFFFAOYSA-N
MW414.72 g/mol
LogP4.38
Rot. Bonds

About 1-tert-butyl-2-(2,2,2-trichloroacetyl)-3,4-dihydro-1H-benzo[g]isoquinoline-5,10-dione

1-tert-butyl-2-(2,2,2-trichloroacetyl)-3,4-dihydro-1H-benzo[g]isoquinoline-5,10-dione (PubChem CID 50994721) has the molecular formula C19H18Cl3NO3 and a molecular weight of 414.72 g/mol. Its IUPAC name is 1-tert-butyl-2-(2,2,2-trichloroacetyl)-3,4-dihydro-1H-benzo[g]isoquinoline-5,10-dione.

Molecular Properties

Compound Name1-tert-butyl-2-(2,2,2-trichloroacetyl)-3,4-dihydro-1H-benzo[g]isoquinoline-5,10-dione
PubChem CID50994721
Molecular FormulaC19H18Cl3NO3
Molecular Weight414.72 g/mol
Exact Mass413.04
IUPAC Name1-tert-butyl-2-(2,2,2-trichloroacetyl)-3,4-dihydro-1H-benzo[g]isoquinoline-5,10-dione
SMILESCC(C)(C)C1C2=C(CCN1C(=O)C(Cl)(Cl)Cl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H18Cl3NO3/c1-18(2,3)16-13-12(8-9-23(16)17(26)19(20,21)22)14(24)10-6-4-5-7-11(10)15(13)25/h4-7,16H,8-9H2,1-3H3
InChIKeyOTJYXJYBHLFGHG-UHFFFAOYSA-N
XLogP4.38
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.72
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(2,2,2-trichloroacetyl)-3,4-dihydro-1H-benzo[g]isoquinoline-5,10-dione?
The IUPAC name of 1-tert-butyl-2-(2,2,2-trichloroacetyl)-3,4-dihydro-1H-benzo[g]isoquinoline-5,10-dione (CID 50994721) is 1-tert-butyl-2-(2,2,2-trichloroacetyl)-3,4-dihydro-1H-benzo[g]isoquinoline-5,10-dione.
What is the SMILES notation for 1-tert-butyl-2-(2,2,2-trichloroacetyl)-3,4-dihydro-1H-benzo[g]isoquinoline-5,10-dione?
The canonical SMILES for 1-tert-butyl-2-(2,2,2-trichloroacetyl)-3,4-dihydro-1H-benzo[g]isoquinoline-5,10-dione is CC(C)(C)C1C2=C(CCN1C(=O)C(Cl)(Cl)Cl)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-tert-butyl-2-(2,2,2-trichloroacetyl)-3,4-dihydro-1H-benzo[g]isoquinoline-5,10-dione?
The InChIKey is OTJYXJYBHLFGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3NO3/c1-18(2,3)16-13-12(8-9-23(16)17(26)19(20,21)22)14(24)10-6-4-5-7-11(10)15(13)25/h4-7,16H,8-9H2,1-3H3.
What are the key properties of 1-tert-butyl-2-(2,2,2-trichloroacetyl)-3,4-dihydro-1H-benzo[g]isoquinoline-5,10-dione?
1-tert-butyl-2-(2,2,2-trichloroacetyl)-3,4-dihydro-1H-benzo[g]isoquinoline-5,10-dione has a molecular weight of 414.72 g/mol, XLogP of 4.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(2,2,2-trichloroacetyl)-3,4-dihydro-1H-benzo[g]isoquinoline-5,10-dione is sourced from PubChem (CID 50994721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).