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

C38H38ClN3O8 — CID 126093259

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

10-benzyl-9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 126093259) has the molecular formula C38H38ClN3O8 and a molecular weight of 700.19 g/mol. Its IUPAC name is 10-benzyl-9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

• Compound Name: 10-benzyl-9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• PubChem CID: 126093259
• Molecular Formula: C38H38ClN3O8
• Molecular Weight: 700.19 g/mol
• Exact Mass: 699.23
• IUPAC Name: 10-benzyl-9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• SMILES: CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(Cc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C38H38ClN3O8/c1-6-49-32-15-23(14-25(39)36(32)50-31-13-12-24(41(45)46)16-26(31)42(47)48)33-34-27(17-37(2,3)19-29(34)43)40(21-22-10-8-7-9-11-22)28-18-38(4,5)20-30(44)35(28)33/h7-16,33H,6,17-21H2,1-5H3
• InChIKey: XHJHBVBIHJYWMV-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 142.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.19
LogP ≤ 5	9.23
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 10-benzyl-9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The IUPAC name of 10-benzyl-9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 126093259) is 10-benzyl-9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

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

The canonical SMILES for 10-benzyl-9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(Cc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

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

The InChIKey is XHJHBVBIHJYWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38ClN3O8/c1-6-49-32-15-23(14-25(39)36(32)50-31-13-12-24(41(45)46)16-26(31)42(47)48)33-34-27(17-37(2,3)19-29(34)43)40(21-22-10-8-7-9-11-22)28-18-38(4,5)20-30(44)35(28)33/h7-16,33H,6,17-21H2,1-5H3.

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

10-benzyl-9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 700.19 g/mol, XLogP of 9.23, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-benzyl-9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126093259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).