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

C34H32INO6 — CID 4764488

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

2-[9-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid (PubChem CID 4764488) has the molecular formula C34H32INO6 and a molecular weight of 677.54 g/mol. Its IUPAC name is 2-[9-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[9-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
• PubChem CID: 4764488
• Molecular Formula: C34H32INO6
• Molecular Weight: 677.54 g/mol
• Exact Mass: 677.13
• IUPAC Name: 2-[9-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
• SMILES: CCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C34H32INO6/c1-2-41-29-17-22(16-24(35)34(29)42-19-21-10-5-9-20-8-3-4-11-23(20)21)31-32-25(12-6-14-27(32)37)36(18-30(39)40)26-13-7-15-28(38)33(26)31/h3-5,8-11,16-17,31H,2,6-7,12-15,18-19H2,1H3,(H,39,40)
• InChIKey: JPAZPYOKRPCOHO-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.54
LogP ≤ 5	6.92
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-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?

The IUPAC name of 2-[9-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid (CID 4764488) is 2-[9-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-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-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?

The canonical SMILES for 2-[9-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid is CCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(I)c1OCc1cccc2ccccc12.

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

The InChIKey is JPAZPYOKRPCOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32INO6/c1-2-41-29-17-22(16-24(35)34(29)42-19-21-10-5-9-20-8-3-4-11-23(20)21)31-32-25(12-6-14-27(32)37)36(18-30(39)40)26-13-7-15-28(38)33(26)31/h3-5,8-11,16-17,31H,2,6-7,12-15,18-19H2,1H3,(H,39,40).

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

2-[9-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid has a molecular weight of 677.54 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid is sourced from PubChem (CID 4764488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).