2-[2-ethoxy-6-iodo-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetic acid

C28H34INO6 — CID 126079602

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

2-[2-ethoxy-6-iodo-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetic acid (PubChem CID 126079602) has the molecular formula C28H34INO6 and a molecular weight of 607.49 g/mol. Its IUPAC name is 2-[2-ethoxy-6-iodo-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-ethoxy-6-iodo-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetic acid
• PubChem CID: 126079602
• Molecular Formula: C28H34INO6
• Molecular Weight: 607.49 g/mol
• Exact Mass: 607.14
• IUPAC Name: 2-[2-ethoxy-6-iodo-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetic acid
• SMILES: CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(I)c1OCC(=O)O
• InChI: InChI=1S/C28H34INO6/c1-7-35-21-9-15(8-16(29)26(21)36-14-22(33)34)23-24-17(10-27(2,3)12-19(24)31)30(6)18-11-28(4,5)13-20(32)25(18)23/h8-9,23H,7,10-14H2,1-6H3,(H,33,34)
• InChIKey: GGDJTVVTIKDZHZ-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.49
LogP ≤ 5	5.47
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-[2-ethoxy-6-iodo-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetic acid?

The IUPAC name of 2-[2-ethoxy-6-iodo-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetic acid (CID 126079602) is 2-[2-ethoxy-6-iodo-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetic acid.

What is the SMILES notation for 2-[2-ethoxy-6-iodo-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetic acid?

The canonical SMILES for 2-[2-ethoxy-6-iodo-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetic acid is CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(I)c1OCC(=O)O.

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

The InChIKey is GGDJTVVTIKDZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34INO6/c1-7-35-21-9-15(8-16(29)26(21)36-14-22(33)34)23-24-17(10-27(2,3)12-19(24)31)30(6)18-11-28(4,5)13-20(32)25(18)23/h8-9,23H,7,10-14H2,1-6H3,(H,33,34).

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

2-[2-ethoxy-6-iodo-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetic acid has a molecular weight of 607.49 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-6-iodo-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetic acid is sourced from PubChem (CID 126079602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).