2-[9-[3-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid

C31H31N3O9 — CID 126091465

About 2-[9-[3-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid

2-[9-[3-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid (PubChem CID 126091465) has the molecular formula C31H31N3O9 and a molecular weight of 589.60 g/mol. Its IUPAC name is 2-[9-[3-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[9-[3-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
• PubChem CID: 126091465
• Molecular Formula: C31H31N3O9
• Molecular Weight: 589.60 g/mol
• Exact Mass: 589.21
• IUPAC Name: 2-[9-[3-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
• SMILES: CC1(C)CC(=O)C2=C(C1)N(CC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
• InChI: InChI=1S/C31H31N3O9/c1-30(2)12-21-28(23(35)14-30)27(29-22(32(21)16-26(37)38)13-31(3,4)15-24(29)36)17-6-5-7-19(10-17)43-25-9-8-18(33(39)40)11-20(25)34(41)42/h5-11,27H,12-16H2,1-4H3,(H,37,38)
• InChIKey: YJKLELGDIZYVMY-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 170.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.60
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
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 2-[9-[3-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid?

The IUPAC name of 2-[9-[3-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid (CID 126091465) is 2-[9-[3-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid.

What is the SMILES notation for 2-[9-[3-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid?

The canonical SMILES for 2-[9-[3-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid is CC1(C)CC(=O)C2=C(C1)N(CC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.

What is the InChIKey of 2-[9-[3-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid?

The InChIKey is YJKLELGDIZYVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O9/c1-30(2)12-21-28(23(35)14-30)27(29-22(32(21)16-26(37)38)13-31(3,4)15-24(29)36)17-6-5-7-19(10-17)43-25-9-8-18(33(39)40)11-20(25)34(41)42/h5-11,27H,12-16H2,1-4H3,(H,37,38).

What are the key properties of 2-[9-[3-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid?

2-[9-[3-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid has a molecular weight of 589.60 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[3-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid is sourced from PubChem (CID 126091465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).