4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione

C18H7Cl4NO2 — CID 12619087

IUPAC4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)C1c1ccc2ccccc2n1
InChIInChI=1S/C18H7Cl4NO2/c19-13-11-12(14(20)16(22)15(13)21)18(25)10(17(11)24)9-6-5-7-3-1-2-4-8(7)23-9/h1-6,10H
InChIKeyFTQURCYYMGCGDB-UHFFFAOYSA-N
MW411.07 g/mol
LogP6.01
Rot. Bonds1

About 4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione

4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione (PubChem CID 12619087) has the molecular formula C18H7Cl4NO2 and a molecular weight of 411.07 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione
PubChem CID12619087
Molecular FormulaC18H7Cl4NO2
Molecular Weight411.07 g/mol
Exact Mass408.92
IUPAC Name4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)C1c1ccc2ccccc2n1
InChIInChI=1S/C18H7Cl4NO2/c19-13-11-12(14(20)16(22)15(13)21)18(25)10(17(11)24)9-6-5-7-3-1-2-4-8(7)23-9/h1-6,10H
InChIKeyFTQURCYYMGCGDB-UHFFFAOYSA-N
XLogP6.01
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.07
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione (CID 12619087) is 4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)C1c1ccc2ccccc2n1.
What is the InChIKey of 4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione?
The InChIKey is FTQURCYYMGCGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H7Cl4NO2/c19-13-11-12(14(20)16(22)15(13)21)18(25)10(17(11)24)9-6-5-7-3-1-2-4-8(7)23-9/h1-6,10H.
What are the key properties of 4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione?
4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione has a molecular weight of 411.07 g/mol, XLogP of 6.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione is sourced from PubChem (CID 12619087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).