[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

C28H23N3O6 — CID 3655647

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 3655647) has the molecular formula C28H23N3O6 and a molecular weight of 497.51 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 3655647
• Molecular Formula: C28H23N3O6
• Molecular Weight: 497.51 g/mol
• Exact Mass: 497.16
• IUPAC Name: [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: CC(OC(=O)c1c2c(nc3ccccc13)C(=Cc1ccco1)CCC2)C(=O)Nc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H23N3O6/c1-17(27(32)29-19-8-5-9-20(16-19)31(34)35)37-28(33)25-22-11-2-3-13-24(22)30-26-18(7-4-12-23(25)26)15-21-10-6-14-36-21/h2-3,5-6,8-11,13-17H,4,7,12H2,1H3,(H,29,32)
• InChIKey: PKZHXQTZXJNLMR-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 124.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.51
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (CID 3655647) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is CC(OC(=O)c1c2c(nc3ccccc13)C(=Cc1ccco1)CCC2)C(=O)Nc1cccc([N+](=O)[O-])c1.

What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is PKZHXQTZXJNLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O6/c1-17(27(32)29-19-8-5-9-20(16-19)31(34)35)37-28(33)25-22-11-2-3-13-24(22)30-26-18(7-4-12-23(25)26)15-21-10-6-14-36-21/h2-3,5-6,8-11,13-17H,4,7,12H2,1H3,(H,29,32).

What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 497.51 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 3655647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).