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

C30H28ClN3O10 — CID 126097110

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

3-[9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid (PubChem CID 126097110) has the molecular formula C30H28ClN3O10 and a molecular weight of 626.02 g/mol. Its IUPAC name is 3-[9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
• PubChem CID: 126097110
• Molecular Formula: C30H28ClN3O10
• Molecular Weight: 626.02 g/mol
• Exact Mass: 625.15
• IUPAC Name: 3-[9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
• SMILES: CCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C30H28ClN3O10/c1-2-43-25-14-16(13-18(31)30(25)44-24-10-9-17(33(39)40)15-21(24)34(41)42)27-28-19(5-3-7-22(28)35)32(12-11-26(37)38)20-6-4-8-23(36)29(20)27/h9-10,13-15,27H,2-8,11-12H2,1H3,(H,37,38)
• InChIKey: PZDMXVOSMLEICL-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 179.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.02
LogP ≤ 5	6.24
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]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid?

The IUPAC name of 3-[9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid (CID 126097110) is 3-[9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid.

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

The canonical SMILES for 3-[9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid is CCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)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]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid?

The InChIKey is PZDMXVOSMLEICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O10/c1-2-43-25-14-16(13-18(31)30(25)44-24-10-9-17(33(39)40)15-21(24)34(41)42)27-28-19(5-3-7-22(28)35)32(12-11-26(37)38)20-6-4-8-23(36)29(20)27/h9-10,13-15,27H,2-8,11-12H2,1H3,(H,37,38).

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

3-[9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid has a molecular weight of 626.02 g/mol, XLogP of 6.24, 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]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid is sourced from PubChem (CID 126097110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).