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

C33H34ClNO8S — CID 126071805

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

3-[9-[4-(4-chlorophenyl)sulfonyloxy-3-ethoxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid (PubChem CID 126071805) has the molecular formula C33H34ClNO8S and a molecular weight of 640.15 g/mol. Its IUPAC name is 3-[9-[4-(4-chlorophenyl)sulfonyloxy-3-ethoxy-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-(4-chlorophenyl)sulfonyloxy-3-ethoxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
• PubChem CID: 126071805
• Molecular Formula: C33H34ClNO8S
• Molecular Weight: 640.15 g/mol
• Exact Mass: 639.17
• IUPAC Name: 3-[9-[4-(4-chlorophenyl)sulfonyloxy-3-ethoxy-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(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C33H34ClNO8S/c1-3-7-20-18-21(19-28(42-4-2)33(20)43-44(40,41)23-14-12-22(34)13-15-23)30-31-24(8-5-10-26(31)36)35(17-16-29(38)39)25-9-6-11-27(37)32(25)30/h3,12-15,18-19,30H,1,4-11,16-17H2,2H3,(H,38,39)
• InChIKey: LQBKNUYPWFWHSU-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 127.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.15
LogP ≤ 5	6.12
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 3-[9-[4-(4-chlorophenyl)sulfonyloxy-3-ethoxy-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-(4-chlorophenyl)sulfonyloxy-3-ethoxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid (CID 126071805) is 3-[9-[4-(4-chlorophenyl)sulfonyloxy-3-ethoxy-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-(4-chlorophenyl)sulfonyloxy-3-ethoxy-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-(4-chlorophenyl)sulfonyloxy-3-ethoxy-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(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1.

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

The InChIKey is LQBKNUYPWFWHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClNO8S/c1-3-7-20-18-21(19-28(42-4-2)33(20)43-44(40,41)23-14-12-22(34)13-15-23)30-31-24(8-5-10-26(31)36)35(17-16-29(38)39)25-9-6-11-27(37)32(25)30/h3,12-15,18-19,30H,1,4-11,16-17H2,2H3,(H,38,39).

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

3-[9-[4-(4-chlorophenyl)sulfonyloxy-3-ethoxy-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 640.15 g/mol, XLogP of 6.12, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-(4-chlorophenyl)sulfonyloxy-3-ethoxy-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 126071805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).