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

C30H39NO7 — CID 126078876

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

2-[2-methoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid (PubChem CID 126078876) has the molecular formula C30H39NO7 and a molecular weight of 525.64 g/mol. Its IUPAC name is 2-[2-methoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid
• PubChem CID: 126078876
• Molecular Formula: C30H39NO7
• Molecular Weight: 525.64 g/mol
• Exact Mass: 525.27
• IUPAC Name: 2-[2-methoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid
• SMILES: COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(=O)O)c(OC)c2)C2=C1CC(C)(C)CC2=O
• InChI: InChI=1S/C30H39NO7/c1-29(2)13-19-27(21(32)15-29)26(18-8-9-23(24(12-18)37-6)38-17-25(34)35)28-20(31(19)10-7-11-36-5)14-30(3,4)16-22(28)33/h8-9,12,26H,7,10-11,13-17H2,1-6H3,(H,34,35)
• InChIKey: SGPCWASCFAKWHB-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.64
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid?

The IUPAC name of 2-[2-methoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid (CID 126078876) is 2-[2-methoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[2-methoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid is COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(=O)O)c(OC)c2)C2=C1CC(C)(C)CC2=O.

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

The InChIKey is SGPCWASCFAKWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO7/c1-29(2)13-19-27(21(32)15-29)26(18-8-9-23(24(12-18)37-6)38-17-25(34)35)28-20(31(19)10-7-11-36-5)14-30(3,4)16-22(28)33/h8-9,12,26H,7,10-11,13-17H2,1-6H3,(H,34,35).

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

2-[2-methoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid has a molecular weight of 525.64 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid is sourced from PubChem (CID 126078876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).