2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione

C18H10ClNO3 — CID 66978711

IUPAC2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2oc(Nc3ccc(Cl)cc3)cc21
InChIInChI=1S/C18H10ClNO3/c19-10-5-7-11(8-6-10)20-15-9-14-16(21)12-3-1-2-4-13(12)17(22)18(14)23-15/h1-9,20H
InChIKeyFSUCMOBQLBSMDF-UHFFFAOYSA-N
MW323.74 g/mol
LogP4.45
Rot. Bonds2

About 2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione

2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione (PubChem CID 66978711) has the molecular formula C18H10ClNO3 and a molecular weight of 323.74 g/mol. Its IUPAC name is 2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione
PubChem CID66978711
Molecular FormulaC18H10ClNO3
Molecular Weight323.74 g/mol
Exact Mass323.03
IUPAC Name2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2oc(Nc3ccc(Cl)cc3)cc21
InChIInChI=1S/C18H10ClNO3/c19-10-5-7-11(8-6-10)20-15-9-14-16(21)12-3-1-2-4-13(12)17(22)18(14)23-15/h1-9,20H
InChIKeyFSUCMOBQLBSMDF-UHFFFAOYSA-N
XLogP4.45
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione (CID 66978711) is 2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione is O=C1c2ccccc2C(=O)c2oc(Nc3ccc(Cl)cc3)cc21.
What is the InChIKey of 2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione?
The InChIKey is FSUCMOBQLBSMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClNO3/c19-10-5-7-11(8-6-10)20-15-9-14-16(21)12-3-1-2-4-13(12)17(22)18(14)23-15/h1-9,20H.
What are the key properties of 2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione?
2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione has a molecular weight of 323.74 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 66978711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).