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

C30H38INO6 — CID 126082349

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

3-[9-(3-iodo-5-methoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid (PubChem CID 126082349) has the molecular formula C30H38INO6 and a molecular weight of 635.54 g/mol. Its IUPAC name is 3-[9-(3-iodo-5-methoxy-4-propoxyphenyl)-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-(3-iodo-5-methoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
• PubChem CID: 126082349
• Molecular Formula: C30H38INO6
• Molecular Weight: 635.54 g/mol
• Exact Mass: 635.17
• IUPAC Name: 3-[9-(3-iodo-5-methoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
• SMILES: CCCOc1c(I)cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OC
• InChI: InChI=1S/C30H38INO6/c1-7-10-38-28-18(31)11-17(12-23(28)37-6)25-26-19(13-29(2,3)15-21(26)33)32(9-8-24(35)36)20-14-30(4,5)16-22(34)27(20)25/h11-12,25H,7-10,13-16H2,1-6H3,(H,35,36)
• InChIKey: ZXVMALCZEXAULC-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.54
LogP ≤ 5	6.25
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-(3-iodo-5-methoxy-4-propoxyphenyl)-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-(3-iodo-5-methoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid (CID 126082349) is 3-[9-(3-iodo-5-methoxy-4-propoxyphenyl)-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-(3-iodo-5-methoxy-4-propoxyphenyl)-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-(3-iodo-5-methoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid is CCCOc1c(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-(3-iodo-5-methoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid?

The InChIKey is ZXVMALCZEXAULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38INO6/c1-7-10-38-28-18(31)11-17(12-23(28)37-6)25-26-19(13-29(2,3)15-21(26)33)32(9-8-24(35)36)20-14-30(4,5)16-22(34)27(20)25/h11-12,25H,7-10,13-16H2,1-6H3,(H,35,36).

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

3-[9-(3-iodo-5-methoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid has a molecular weight of 635.54 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(3-iodo-5-methoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid is sourced from PubChem (CID 126082349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).