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

C35H40ClNO6 — CID 126077315

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

2-[2-chloro-6-ethoxy-4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid (PubChem CID 126077315) has the molecular formula C35H40ClNO6 and a molecular weight of 606.16 g/mol. Its IUPAC name is 2-[2-chloro-6-ethoxy-4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-6-ethoxy-4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid
• PubChem CID: 126077315
• Molecular Formula: C35H40ClNO6
• Molecular Weight: 606.16 g/mol
• Exact Mass: 605.25
• IUPAC Name: 2-[2-chloro-6-ethoxy-4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid
• SMILES: CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCC(=O)O
• InChI: InChI=1S/C35H40ClNO6/c1-6-42-28-15-22(14-23(36)33(28)43-20-29(40)41)30-31-24(16-34(2,3)18-26(31)38)37(13-12-21-10-8-7-9-11-21)25-17-35(4,5)19-27(39)32(25)30/h7-11,14-15,30H,6,12-13,16-20H2,1-5H3,(H,40,41)
• InChIKey: HNKKALJUPKRRMM-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.16
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[2-chloro-6-ethoxy-4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid (CID 126077315) is 2-[2-chloro-6-ethoxy-4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[2-chloro-6-ethoxy-4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid is CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCC(=O)O.

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

The InChIKey is HNKKALJUPKRRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClNO6/c1-6-42-28-15-22(14-23(36)33(28)43-20-29(40)41)30-31-24(16-34(2,3)18-26(31)38)37(13-12-21-10-8-7-9-11-21)25-17-35(4,5)19-27(39)32(25)30/h7-11,14-15,30H,6,12-13,16-20H2,1-5H3,(H,40,41).

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

2-[2-chloro-6-ethoxy-4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid has a molecular weight of 606.16 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-6-ethoxy-4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid is sourced from PubChem (CID 126077315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).