2-[9-[3-ethoxy-4-(4-methylphenyl)sulfonyloxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid

C33H35NO8S — CID 126071154

About 2-[9-[3-ethoxy-4-(4-methylphenyl)sulfonyloxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid

2-[9-[3-ethoxy-4-(4-methylphenyl)sulfonyloxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid (PubChem CID 126071154) has the molecular formula C33H35NO8S and a molecular weight of 605.71 g/mol. Its IUPAC name is 2-[9-[3-ethoxy-4-(4-methylphenyl)sulfonyloxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[9-[3-ethoxy-4-(4-methylphenyl)sulfonyloxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
• PubChem CID: 126071154
• Molecular Formula: C33H35NO8S
• Molecular Weight: 605.71 g/mol
• Exact Mass: 605.21
• IUPAC Name: 2-[9-[3-ethoxy-4-(4-methylphenyl)sulfonyloxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
• SMILES: C=CCc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C33H35NO8S/c1-4-8-21-17-22(18-28(41-5-2)33(21)42-43(39,40)23-15-13-20(3)14-16-23)30-31-24(9-6-11-26(31)35)34(19-29(37)38)25-10-7-12-27(36)32(25)30/h4,13-18,30H,1,5-12,19H2,2-3H3,(H,37,38)
• InChIKey: FKQBZSHLVRVOIM-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 127.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.71
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[9-[3-ethoxy-4-(4-methylphenyl)sulfonyloxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?

The IUPAC name of 2-[9-[3-ethoxy-4-(4-methylphenyl)sulfonyloxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid (CID 126071154) is 2-[9-[3-ethoxy-4-(4-methylphenyl)sulfonyloxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid.

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

The canonical SMILES for 2-[9-[3-ethoxy-4-(4-methylphenyl)sulfonyloxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid is C=CCc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is FKQBZSHLVRVOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO8S/c1-4-8-21-17-22(18-28(41-5-2)33(21)42-43(39,40)23-15-13-20(3)14-16-23)30-31-24(9-6-11-26(31)35)34(19-29(37)38)25-10-7-12-27(36)32(25)30/h4,13-18,30H,1,5-12,19H2,2-3H3,(H,37,38).

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

2-[9-[3-ethoxy-4-(4-methylphenyl)sulfonyloxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid has a molecular weight of 605.71 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[3-ethoxy-4-(4-methylphenyl)sulfonyloxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid is sourced from PubChem (CID 126071154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).