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

C29H36INO6 — CID 126070505

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

3-[9-(4-ethoxy-3-iodo-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid (PubChem CID 126070505) has the molecular formula C29H36INO6 and a molecular weight of 621.51 g/mol. Its IUPAC name is 3-[9-(4-ethoxy-3-iodo-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[9-(4-ethoxy-3-iodo-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
• PubChem CID: 126070505
• Molecular Formula: C29H36INO6
• Molecular Weight: 621.51 g/mol
• Exact Mass: 621.16
• IUPAC Name: 3-[9-(4-ethoxy-3-iodo-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
• SMILES: CCOc1c(I)cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OC
• InChI: InChI=1S/C29H36INO6/c1-7-37-27-17(30)10-16(11-22(27)36-6)24-25-18(12-28(2,3)14-20(25)32)31(9-8-23(34)35)19-13-29(4,5)15-21(33)26(19)24/h10-11,24H,7-9,12-15H2,1-6H3,(H,34,35)
• InChIKey: GJOJNSUDSRXPBO-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.51
LogP ≤ 5	5.86
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 3-[9-(4-ethoxy-3-iodo-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid?

The IUPAC name of 3-[9-(4-ethoxy-3-iodo-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid (CID 126070505) is 3-[9-(4-ethoxy-3-iodo-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid.

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

The canonical SMILES for 3-[9-(4-ethoxy-3-iodo-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid is CCOc1c(I)cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OC.

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

The InChIKey is GJOJNSUDSRXPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36INO6/c1-7-37-27-17(30)10-16(11-22(27)36-6)24-25-18(12-28(2,3)14-20(25)32)31(9-8-23(34)35)19-13-29(4,5)15-21(33)26(19)24/h10-11,24H,7-9,12-15H2,1-6H3,(H,34,35).

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

3-[9-(4-ethoxy-3-iodo-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid has a molecular weight of 621.51 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(4-ethoxy-3-iodo-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid is sourced from PubChem (CID 126070505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).