9-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

C41H43N3O8 — CID 126084592

About 9-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

9-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 126084592) has the molecular formula C41H43N3O8 and a molecular weight of 705.81 g/mol. Its IUPAC name is 9-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

• Compound Name: 9-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• PubChem CID: 126084592
• Molecular Formula: C41H43N3O8
• Molecular Weight: 705.81 g/mol
• Exact Mass: 705.31
• IUPAC Name: 9-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• SMILES: C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C41H43N3O8/c1-7-11-26-18-27(19-35(51-6)39(26)52-34-15-14-28(43(47)48)20-29(34)44(49)50)36-37-30(21-40(2,3)23-32(37)45)42(17-16-25-12-9-8-10-13-25)31-22-41(4,5)24-33(46)38(31)36/h7-10,12-15,18-20,36H,1,11,16-17,21-24H2,2-6H3
• InChIKey: HNFNIUVEPPPCAT-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 142.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.81
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The IUPAC name of 9-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 126084592) is 9-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

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

The canonical SMILES for 9-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

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

The InChIKey is HNFNIUVEPPPCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N3O8/c1-7-11-26-18-27(19-35(51-6)39(26)52-34-15-14-28(43(47)48)20-29(34)44(49)50)36-37-30(21-40(2,3)23-32(37)45)42(17-16-25-12-9-8-10-13-25)31-22-41(4,5)24-33(46)38(31)36/h7-10,12-15,18-20,36H,1,11,16-17,21-24H2,2-6H3.

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

9-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 705.81 g/mol, XLogP of 8.96, 11 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-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126084592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).