9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

C32H34ClN3O8 — CID 126097255

About 9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 126097255) has the molecular formula C32H34ClN3O8 and a molecular weight of 624.09 g/mol. Its IUPAC name is 9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

• Compound Name: 9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• PubChem CID: 126097255
• Molecular Formula: C32H34ClN3O8
• Molecular Weight: 624.09 g/mol
• Exact Mass: 623.20
• IUPAC Name: 9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• SMILES: COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Cl)c2)C2=C1CC(C)(C)CC2=O
• InChI: InChI=1S/C32H34ClN3O8/c1-31(2)14-22-29(24(37)16-31)28(30-23(34(22)10-11-43-5)15-32(3,4)17-25(30)38)18-6-8-26(20(33)12-18)44-27-9-7-19(35(39)40)13-21(27)36(41)42/h6-9,12-13,28H,10-11,14-17H2,1-5H3
• InChIKey: RGOFNGREBLYUNV-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 142.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.09
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The IUPAC name of 9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 126097255) is 9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

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

The canonical SMILES for 9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Cl)c2)C2=C1CC(C)(C)CC2=O.

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

The InChIKey is RGOFNGREBLYUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O8/c1-31(2)14-22-29(24(37)16-31)28(30-23(34(22)10-11-43-5)15-32(3,4)17-25(30)38)18-6-8-26(20(33)12-18)44-27-9-7-19(35(39)40)13-21(27)36(41)42/h6-9,12-13,28H,10-11,14-17H2,1-5H3.

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

9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 624.09 g/mol, XLogP of 7.28, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126097255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).