N'-[3-(4-chlorophenyl)-4,5-dioxobenzo[g][1]benzofuran-6-yl]butanediamide

C22H15ClN2O5 — CID 45481554

IUPACN'-[3-(4-chlorophenyl)-4,5-dioxobenzo[g][1]benzofuran-6-yl]butanediamide
SMILESNC(=O)CCC(=O)Nc1cccc2c1C(=O)C(=O)c1c(-c3ccc(Cl)cc3)coc1-2
InChIInChI=1S/C22H15ClN2O5/c23-12-6-4-11(5-7-12)14-10-30-22-13-2-1-3-15(25-17(27)9-8-16(24)26)18(13)20(28)21(29)19(14)22/h1-7,10H,8-9H2,(H2,24,26)(H,25,27)
InChIKeyRRZCTGUTMVXHFF-UHFFFAOYSA-N
MW422.82 g/mol
LogP3.85
Rot. Bonds5

About N'-[3-(4-chlorophenyl)-4,5-dioxobenzo[g][1]benzofuran-6-yl]butanediamide

N'-[3-(4-chlorophenyl)-4,5-dioxobenzo[g][1]benzofuran-6-yl]butanediamide (PubChem CID 45481554) has the molecular formula C22H15ClN2O5 and a molecular weight of 422.82 g/mol. Its IUPAC name is N'-[3-(4-chlorophenyl)-4,5-dioxobenzo[g][1]benzofuran-6-yl]butanediamide.

Molecular Properties

Compound NameN'-[3-(4-chlorophenyl)-4,5-dioxobenzo[g][1]benzofuran-6-yl]butanediamide
PubChem CID45481554
Molecular FormulaC22H15ClN2O5
Molecular Weight422.82 g/mol
Exact Mass422.07
IUPAC NameN'-[3-(4-chlorophenyl)-4,5-dioxobenzo[g][1]benzofuran-6-yl]butanediamide
SMILESNC(=O)CCC(=O)Nc1cccc2c1C(=O)C(=O)c1c(-c3ccc(Cl)cc3)coc1-2
InChIInChI=1S/C22H15ClN2O5/c23-12-6-4-11(5-7-12)14-10-30-22-13-2-1-3-15(25-17(27)9-8-16(24)26)18(13)20(28)21(29)19(14)22/h1-7,10H,8-9H2,(H2,24,26)(H,25,27)
InChIKeyRRZCTGUTMVXHFF-UHFFFAOYSA-N
XLogP3.85
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.82
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze N'-[3-(4-chlorophenyl)-4,5-dioxobenzo[g][1]benzofuran-6-yl]butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[3-(4-chlorophenyl)-4,5-dioxobenzo[g][1]benzofuran-6-yl]butanediamide?
The IUPAC name of N'-[3-(4-chlorophenyl)-4,5-dioxobenzo[g][1]benzofuran-6-yl]butanediamide (CID 45481554) is N'-[3-(4-chlorophenyl)-4,5-dioxobenzo[g][1]benzofuran-6-yl]butanediamide.
What is the SMILES notation for N'-[3-(4-chlorophenyl)-4,5-dioxobenzo[g][1]benzofuran-6-yl]butanediamide?
The canonical SMILES for N'-[3-(4-chlorophenyl)-4,5-dioxobenzo[g][1]benzofuran-6-yl]butanediamide is NC(=O)CCC(=O)Nc1cccc2c1C(=O)C(=O)c1c(-c3ccc(Cl)cc3)coc1-2.
What is the InChIKey of N'-[3-(4-chlorophenyl)-4,5-dioxobenzo[g][1]benzofuran-6-yl]butanediamide?
The InChIKey is RRZCTGUTMVXHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O5/c23-12-6-4-11(5-7-12)14-10-30-22-13-2-1-3-15(25-17(27)9-8-16(24)26)18(13)20(28)21(29)19(14)22/h1-7,10H,8-9H2,(H2,24,26)(H,25,27).
What are the key properties of N'-[3-(4-chlorophenyl)-4,5-dioxobenzo[g][1]benzofuran-6-yl]butanediamide?
N'-[3-(4-chlorophenyl)-4,5-dioxobenzo[g][1]benzofuran-6-yl]butanediamide has a molecular weight of 422.82 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(4-chlorophenyl)-4,5-dioxobenzo[g][1]benzofuran-6-yl]butanediamide is sourced from PubChem (CID 45481554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).