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

C31H39NO6 — CID 126077040

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

3-[9-(3,4-dimethoxy-5-prop-2-enylphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid (PubChem CID 126077040) has the molecular formula C31H39NO6 and a molecular weight of 521.65 g/mol. Its IUPAC name is 3-[9-(3,4-dimethoxy-5-prop-2-enylphenyl)-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-(3,4-dimethoxy-5-prop-2-enylphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
• PubChem CID: 126077040
• Molecular Formula: C31H39NO6
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.28
• IUPAC Name: 3-[9-(3,4-dimethoxy-5-prop-2-enylphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
• SMILES: C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC
• InChI: InChI=1S/C31H39NO6/c1-8-9-18-12-19(13-24(37-6)29(18)38-7)26-27-20(14-30(2,3)16-22(27)33)32(11-10-25(35)36)21-15-31(4,5)17-23(34)28(21)26/h8,12-13,26H,1,9-11,14-17H2,2-7H3,(H,35,36)
• InChIKey: DLYIGLWKTBSWOT-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-(3,4-dimethoxy-5-prop-2-enylphenyl)-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-(3,4-dimethoxy-5-prop-2-enylphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid (CID 126077040) is 3-[9-(3,4-dimethoxy-5-prop-2-enylphenyl)-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-(3,4-dimethoxy-5-prop-2-enylphenyl)-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-(3,4-dimethoxy-5-prop-2-enylphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid is C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC.

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

The InChIKey is DLYIGLWKTBSWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO6/c1-8-9-18-12-19(13-24(37-6)29(18)38-7)26-27-20(14-30(2,3)16-22(27)33)32(11-10-25(35)36)21-15-31(4,5)17-23(34)28(21)26/h8,12-13,26H,1,9-11,14-17H2,2-7H3,(H,35,36).

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

3-[9-(3,4-dimethoxy-5-prop-2-enylphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid has a molecular weight of 521.65 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(3,4-dimethoxy-5-prop-2-enylphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid is sourced from PubChem (CID 126077040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).