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

C34H38BrN3O9 — CID 126083747

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

9-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 126083747) has the molecular formula C34H38BrN3O9 and a molecular weight of 712.59 g/mol. Its IUPAC name is 9-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

• Compound Name: 9-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• PubChem CID: 126083747
• Molecular Formula: C34H38BrN3O9
• Molecular Weight: 712.59 g/mol
• Exact Mass: 711.18
• IUPAC Name: 9-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• SMILES: COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Br)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)C2=C1CC(C)(C)CC2=O
• InChI: InChI=1S/C34H38BrN3O9/c1-33(2)15-23-30(25(39)17-33)29(31-24(36(23)10-7-11-45-5)16-34(3,4)18-26(31)40)19-12-21(35)32(28(13-19)46-6)47-27-9-8-20(37(41)42)14-22(27)38(43)44/h8-9,12-14,29H,7,10-11,15-18H2,1-6H3
• InChIKey: DIHOFQGUYZHXLN-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 151.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.59
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The IUPAC name of 9-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 126083747) is 9-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

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

The canonical SMILES for 9-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Br)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)C2=C1CC(C)(C)CC2=O.

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

The InChIKey is DIHOFQGUYZHXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38BrN3O9/c1-33(2)15-23-30(25(39)17-33)29(31-24(36(23)10-7-11-45-5)16-34(3,4)18-26(31)40)19-12-21(35)32(28(13-19)46-6)47-27-9-8-20(37(41)42)14-22(27)38(43)44/h8-9,12-14,29H,7,10-11,15-18H2,1-6H3.

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

9-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 712.59 g/mol, XLogP of 7.79, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126083747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).