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

C34H36ClN3O10 — CID 126092615

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

3-[9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid (PubChem CID 126092615) has the molecular formula C34H36ClN3O10 and a molecular weight of 682.13 g/mol. Its IUPAC name is 3-[9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
• PubChem CID: 126092615
• Molecular Formula: C34H36ClN3O10
• Molecular Weight: 682.13 g/mol
• Exact Mass: 681.21
• IUPAC Name: 3-[9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
• SMILES: CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C34H36ClN3O10/c1-6-47-27-12-18(11-20(35)32(27)48-26-8-7-19(37(43)44)13-21(26)38(45)46)29-30-22(14-33(2,3)16-24(30)39)36(10-9-28(41)42)23-15-34(4,5)17-25(40)31(23)29/h7-8,11-13,29H,6,9-10,14-17H2,1-5H3,(H,41,42)
• InChIKey: YVACXBGDAMLCNB-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 179.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.13
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 3-[9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid (CID 126092615) is 3-[9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid.

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

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

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

The InChIKey is YVACXBGDAMLCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN3O10/c1-6-47-27-12-18(11-20(35)32(27)48-26-8-7-19(37(43)44)13-21(26)38(45)46)29-30-22(14-33(2,3)16-24(30)39)36(10-9-28(41)42)23-15-34(4,5)17-25(40)31(23)29/h7-8,11-13,29H,6,9-10,14-17H2,1-5H3,(H,41,42).

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

3-[9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid has a molecular weight of 682.13 g/mol, XLogP of 7.51, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid is sourced from PubChem (CID 126092615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).