9-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

C31H32IN3O8 — CID 126083316

About 9-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

9-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 126083316) has the molecular formula C31H32IN3O8 and a molecular weight of 701.51 g/mol. Its IUPAC name is 9-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

• Compound Name: 9-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• PubChem CID: 126083316
• Molecular Formula: C31H32IN3O8
• Molecular Weight: 701.51 g/mol
• Exact Mass: 701.12
• IUPAC Name: 9-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• SMILES: COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C31H32IN3O8/c1-30(2)12-20-27(22(36)14-30)26(28-21(33(20)5)13-31(3,4)15-23(28)37)16-9-18(32)29(25(10-16)42-6)43-24-8-7-17(34(38)39)11-19(24)35(40)41/h7-11,26H,12-15H2,1-6H3
• InChIKey: CNYPBCOAAHPAKH-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 142.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.51
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 9-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The IUPAC name of 9-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 126083316) is 9-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

What is the SMILES notation for 9-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The canonical SMILES for 9-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of 9-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The InChIKey is CNYPBCOAAHPAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32IN3O8/c1-30(2)12-20-27(22(36)14-30)26(28-21(33(20)5)13-31(3,4)15-23(28)37)16-9-18(32)29(25(10-16)42-6)43-24-8-7-17(34(38)39)11-19(24)35(40)41/h7-11,26H,12-15H2,1-6H3.

What are the key properties of 9-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

9-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 701.51 g/mol, XLogP of 7.22, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126083316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).