3-(3,4-dichloroanilino)-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione

C20H15Cl2NO3 — CID 44627375

IUPAC3-(3,4-dichloroanilino)-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
SMILESCC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H15Cl2NO3/c1-20(2)19(23-10-7-8-13(21)14(22)9-10)15-17(25)16(24)11-5-3-4-6-12(11)18(15)26-20/h3-9,19,23H,1-2H3
InChIKeyJQBACNZPACERKS-UHFFFAOYSA-N
MW388.25 g/mol
LogP4.76
Rot. Bonds2

About 3-(3,4-dichloroanilino)-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione

3-(3,4-dichloroanilino)-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione (PubChem CID 44627375) has the molecular formula C20H15Cl2NO3 and a molecular weight of 388.25 g/mol. Its IUPAC name is 3-(3,4-dichloroanilino)-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name3-(3,4-dichloroanilino)-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
PubChem CID44627375
Molecular FormulaC20H15Cl2NO3
Molecular Weight388.25 g/mol
Exact Mass387.04
IUPAC Name3-(3,4-dichloroanilino)-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
SMILESCC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H15Cl2NO3/c1-20(2)19(23-10-7-8-13(21)14(22)9-10)15-17(25)16(24)11-5-3-4-6-12(11)18(15)26-20/h3-9,19,23H,1-2H3
InChIKeyJQBACNZPACERKS-UHFFFAOYSA-N
XLogP4.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichloroanilino)-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 3-(3,4-dichloroanilino)-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione (CID 44627375) is 3-(3,4-dichloroanilino)-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 3-(3,4-dichloroanilino)-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 3-(3,4-dichloroanilino)-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione is CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichloroanilino)-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
The InChIKey is JQBACNZPACERKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2NO3/c1-20(2)19(23-10-7-8-13(21)14(22)9-10)15-17(25)16(24)11-5-3-4-6-12(11)18(15)26-20/h3-9,19,23H,1-2H3.
What are the key properties of 3-(3,4-dichloroanilino)-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
3-(3,4-dichloroanilino)-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione has a molecular weight of 388.25 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichloroanilino)-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 44627375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).