2-[9-(3-iodo-4,5-dimethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid

C23H24INO6 — CID 4764444

About 2-[9-(3-iodo-4,5-dimethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid

2-[9-(3-iodo-4,5-dimethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid (PubChem CID 4764444) has the molecular formula C23H24INO6 and a molecular weight of 537.35 g/mol. Its IUPAC name is 2-[9-(3-iodo-4,5-dimethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[9-(3-iodo-4,5-dimethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
• PubChem CID: 4764444
• Molecular Formula: C23H24INO6
• Molecular Weight: 537.35 g/mol
• Exact Mass: 537.06
• IUPAC Name: 2-[9-(3-iodo-4,5-dimethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
• SMILES: COc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(I)c1OC
• InChI: InChI=1S/C23H24INO6/c1-30-18-10-12(9-13(24)23(18)31-2)20-21-14(5-3-7-16(21)26)25(11-19(28)29)15-6-4-8-17(27)22(15)20/h9-10,20H,3-8,11H2,1-2H3,(H,28,29)
• InChIKey: LFIINMQQJZMGJH-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.35
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[9-(3-iodo-4,5-dimethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid (CID 4764444) is 2-[9-(3-iodo-4,5-dimethoxyphenyl)-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-iodo-4,5-dimethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?

The canonical SMILES for 2-[9-(3-iodo-4,5-dimethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid is COc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(I)c1OC.

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

The InChIKey is LFIINMQQJZMGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24INO6/c1-30-18-10-12(9-13(24)23(18)31-2)20-21-14(5-3-7-16(21)26)25(11-19(28)29)15-6-4-8-17(27)22(15)20/h9-10,20H,3-8,11H2,1-2H3,(H,28,29).

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

2-[9-(3-iodo-4,5-dimethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid has a molecular weight of 537.35 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(3-iodo-4,5-dimethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid is sourced from PubChem (CID 4764444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).