(3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

C35H24N2O6 — CID 5029066

About (3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

(3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 5029066) has the molecular formula C35H24N2O6 and a molecular weight of 568.59 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: (3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 5029066
• Molecular Formula: C35H24N2O6
• Molecular Weight: 568.59 g/mol
• Exact Mass: 568.16
• IUPAC Name: (3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1c2c(nc3ccccc13)C(=Cc1cccc([N+](=O)[O-])c1)CCC2
• InChI: InChI=1S/C35H24N2O6/c38-31-19-24(32-26-11-2-1-8-22(26)15-16-30(32)43-31)20-42-35(39)33-27-12-3-4-14-29(27)36-34-23(9-6-13-28(33)34)17-21-7-5-10-25(18-21)37(40)41/h1-5,7-8,10-12,14-19H,6,9,13,20H2
• InChIKey: VZPPHCMCJZDWCC-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 112.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.59
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (CID 5029066) is (3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1c2c(nc3ccccc13)C(=Cc1cccc([N+](=O)[O-])c1)CCC2.

What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is VZPPHCMCJZDWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N2O6/c38-31-19-24(32-26-11-2-1-8-22(26)15-16-30(32)43-31)20-42-35(39)33-27-12-3-4-14-29(27)36-34-23(9-6-13-28(33)34)17-21-7-5-10-25(18-21)37(40)41/h1-5,7-8,10-12,14-19H,6,9,13,20H2.

What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

(3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 568.59 g/mol, XLogP of 7.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 5029066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).