4-[[2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenoxy]methyl]benzoic acid

C40H49NO7 — CID 126076132

About 4-[[2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenoxy]methyl]benzoic acid

4-[[2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenoxy]methyl]benzoic acid (PubChem CID 126076132) has the molecular formula C40H49NO7 and a molecular weight of 655.83 g/mol. Its IUPAC name is 4-[[2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenoxy]methyl]benzoic acid
• PubChem CID: 126076132
• Molecular Formula: C40H49NO7
• Molecular Weight: 655.83 g/mol
• Exact Mass: 655.35
• IUPAC Name: 4-[[2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenoxy]methyl]benzoic acid
• SMILES: C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCCOC)C3=C2C(=O)CC(C)(C)C3)cc(OCC)c1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C40H49NO7/c1-8-11-27-18-28(19-33(47-9-2)37(27)48-24-25-12-14-26(15-13-25)38(44)45)34-35-29(20-39(3,4)22-31(35)42)41(16-10-17-46-7)30-21-40(5,6)23-32(43)36(30)34/h8,12-15,18-19,34H,1,9-11,16-17,20-24H2,2-7H3,(H,44,45)
• InChIKey: WHHBSMPAWQSEIP-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.83
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenoxy]methyl]benzoic acid (CID 126076132) is 4-[[2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenoxy]methyl]benzoic acid is C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCCOC)C3=C2C(=O)CC(C)(C)C3)cc(OCC)c1OCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenoxy]methyl]benzoic acid?

The InChIKey is WHHBSMPAWQSEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49NO7/c1-8-11-27-18-28(19-33(47-9-2)37(27)48-24-25-12-14-26(15-13-25)38(44)45)34-35-29(20-39(3,4)22-31(35)42)41(16-10-17-46-7)30-21-40(5,6)23-32(43)36(30)34/h8,12-15,18-19,34H,1,9-11,16-17,20-24H2,2-7H3,(H,44,45).

What are the key properties of 4-[[2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenoxy]methyl]benzoic acid?

4-[[2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenoxy]methyl]benzoic acid has a molecular weight of 655.83 g/mol, XLogP of 7.81, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126076132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).