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

C38H45N3O9 — CID 126084718

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

9-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 126084718) has the molecular formula C38H45N3O9 and a molecular weight of 687.79 g/mol. Its IUPAC name is 9-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

• Compound Name: 9-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• PubChem CID: 126084718
• Molecular Formula: C38H45N3O9
• Molecular Weight: 687.79 g/mol
• Exact Mass: 687.32
• IUPAC Name: 9-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• SMILES: C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCCOC)C3=C2C(=O)CC(C)(C)C3)cc(OCC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C38H45N3O9/c1-8-11-23-16-24(17-32(49-9-2)36(23)50-31-13-12-25(40(44)45)18-26(31)41(46)47)33-34-27(19-37(3,4)21-29(34)42)39(14-10-15-48-7)28-20-38(5,6)22-30(43)35(28)33/h8,12-13,16-18,33H,1,9-11,14-15,19-22H2,2-7H3
• InChIKey: BTMWOODIICCWGN-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 151.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.79
LogP ≤ 5	8.14
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': '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-ethoxy-5-prop-2-enylphenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The IUPAC name of 9-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 126084718) is 9-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-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-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

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

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

The InChIKey is BTMWOODIICCWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3O9/c1-8-11-23-16-24(17-32(49-9-2)36(23)50-31-13-12-25(40(44)45)18-26(31)41(46)47)33-34-27(19-37(3,4)21-29(34)42)39(14-10-15-48-7)28-20-38(5,6)22-30(43)35(28)33/h8,12-13,16-18,33H,1,9-11,14-15,19-22H2,2-7H3.

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

9-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 687.79 g/mol, XLogP of 8.14, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126084718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).