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

C29H34INO8 — CID 126071448

About 3-[9-[4-(carboxymethoxy)-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-(carboxymethoxy)-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 126071448) has the molecular formula C29H34INO8 and a molecular weight of 651.49 g/mol. Its IUPAC name is 3-[9-[4-(carboxymethoxy)-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-(carboxymethoxy)-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: 126071448
• Molecular Formula: C29H34INO8
• Molecular Weight: 651.49 g/mol
• Exact Mass: 651.13
• IUPAC Name: 3-[9-[4-(carboxymethoxy)-3-iodo-5-methoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
• SMILES: COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc(I)c1OCC(=O)O
• InChI: InChI=1S/C29H34INO8/c1-28(2)10-17-25(19(32)12-28)24(15-8-16(30)27(21(9-15)38-5)39-14-23(36)37)26-18(31(17)7-6-22(34)35)11-29(3,4)13-20(26)33/h8-9,24H,6-7,10-14H2,1-5H3,(H,34,35)(H,36,37)
• InChIKey: HCNPOLAMCMKPEX-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 130.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.49
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-(carboxymethoxy)-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-(carboxymethoxy)-3-iodo-5-methoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid (CID 126071448) is 3-[9-[4-(carboxymethoxy)-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-(carboxymethoxy)-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-(carboxymethoxy)-3-iodo-5-methoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid is COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc(I)c1OCC(=O)O.

What is the InChIKey of 3-[9-[4-(carboxymethoxy)-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 HCNPOLAMCMKPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34INO8/c1-28(2)10-17-25(19(32)12-28)24(15-8-16(30)27(21(9-15)38-5)39-14-23(36)37)26-18(31(17)7-6-22(34)35)11-29(3,4)13-20(26)33/h8-9,24H,6-7,10-14H2,1-5H3,(H,34,35)(H,36,37).

What are the key properties of 3-[9-[4-(carboxymethoxy)-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-(carboxymethoxy)-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 651.49 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-(carboxymethoxy)-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 126071448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).