9-(4-chloro-3-nitrophenyl)-10-(4-ethoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

C31H33ClN2O5 — CID 46503264

About 9-(4-chloro-3-nitrophenyl)-10-(4-ethoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

9-(4-chloro-3-nitrophenyl)-10-(4-ethoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 46503264) has the molecular formula C31H33ClN2O5 and a molecular weight of 549.07 g/mol. Its IUPAC name is 9-(4-chloro-3-nitrophenyl)-10-(4-ethoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

• Compound Name: 9-(4-chloro-3-nitrophenyl)-10-(4-ethoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• PubChem CID: 46503264
• Molecular Formula: C31H33ClN2O5
• Molecular Weight: 549.07 g/mol
• Exact Mass: 548.21
• IUPAC Name: 9-(4-chloro-3-nitrophenyl)-10-(4-ethoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• SMILES: CCOc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(Cl)c([N+](=O)[O-])c3)C3=C2CC(C)(C)CC3=O)cc1
• InChI: InChI=1S/C31H33ClN2O5/c1-6-39-20-10-8-19(9-11-20)33-23-14-30(2,3)16-25(35)28(23)27(18-7-12-21(32)22(13-18)34(37)38)29-24(33)15-31(4,5)17-26(29)36/h7-13,27H,6,14-17H2,1-5H3
• InChIKey: SDMLUEXEJQGDCR-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.07
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(4-chloro-3-nitrophenyl)-10-(4-ethoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The IUPAC name of 9-(4-chloro-3-nitrophenyl)-10-(4-ethoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 46503264) is 9-(4-chloro-3-nitrophenyl)-10-(4-ethoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

What is the SMILES notation for 9-(4-chloro-3-nitrophenyl)-10-(4-ethoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The canonical SMILES for 9-(4-chloro-3-nitrophenyl)-10-(4-ethoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is CCOc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(Cl)c([N+](=O)[O-])c3)C3=C2CC(C)(C)CC3=O)cc1.

What is the InChIKey of 9-(4-chloro-3-nitrophenyl)-10-(4-ethoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The InChIKey is SDMLUEXEJQGDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O5/c1-6-39-20-10-8-19(9-11-20)33-23-14-30(2,3)16-25(35)28(23)27(18-7-12-21(32)22(13-18)34(37)38)29-24(33)15-31(4,5)17-26(29)36/h7-13,27H,6,14-17H2,1-5H3.

What are the key properties of 9-(4-chloro-3-nitrophenyl)-10-(4-ethoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

9-(4-chloro-3-nitrophenyl)-10-(4-ethoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 549.07 g/mol, XLogP of 7.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-chloro-3-nitrophenyl)-10-(4-ethoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 46503264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).