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

C32H31N3O10 — CID 126097744

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

3-[9-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid (PubChem CID 126097744) has the molecular formula C32H31N3O10 and a molecular weight of 617.61 g/mol. Its IUPAC name is 3-[9-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[9-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
• PubChem CID: 126097744
• Molecular Formula: C32H31N3O10
• Molecular Weight: 617.61 g/mol
• Exact Mass: 617.20
• IUPAC Name: 3-[9-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
• SMILES: C=CCc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C32H31N3O10/c1-3-6-18-15-19(16-27(44-2)32(18)45-26-12-11-20(34(40)41)17-23(26)35(42)43)29-30-21(7-4-9-24(30)36)33(14-13-28(38)39)22-8-5-10-25(37)31(22)29/h3,11-12,15-17,29H,1,4-10,13-14H2,2H3,(H,38,39)
• InChIKey: QDFDTSAZZPYIMH-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 179.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.61
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 3-[9-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid (CID 126097744) is 3-[9-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid.

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

The canonical SMILES for 3-[9-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid is C=CCc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of 3-[9-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid?

The InChIKey is QDFDTSAZZPYIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O10/c1-3-6-18-15-19(16-27(44-2)32(18)45-26-12-11-20(34(40)41)17-23(26)35(42)43)29-30-21(7-4-9-24(30)36)33(14-13-28(38)39)22-8-5-10-25(37)31(22)29/h3,11-12,15-17,29H,1,4-10,13-14H2,2H3,(H,38,39).

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

3-[9-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid has a molecular weight of 617.61 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid is sourced from PubChem (CID 126097744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).