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

C34H37Br2NO5 — CID 126077654

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

3-[9-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid (PubChem CID 126077654) has the molecular formula C34H37Br2NO5 and a molecular weight of 699.48 g/mol. Its IUPAC name is 3-[9-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-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-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
• PubChem CID: 126077654
• Molecular Formula: C34H37Br2NO5
• Molecular Weight: 699.48 g/mol
• Exact Mass: 697.10
• IUPAC Name: 3-[9-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
• SMILES: Cc1ccc(COc2c(Br)cc(Br)cc2C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1
• InChI: InChI=1S/C34H37Br2NO5/c1-19-6-8-20(9-7-19)18-42-32-22(12-21(35)13-23(32)36)29-30-24(14-33(2,3)16-26(30)38)37(11-10-28(40)41)25-15-34(4,5)17-27(39)31(25)29/h6-9,12-13,29H,10-11,14-18H2,1-5H3,(H,40,41)
• InChIKey: GKRUSFNRMXJDEU-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.48
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[9-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-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-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid (CID 126077654) is 3-[9-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-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-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-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-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid is Cc1ccc(COc2c(Br)cc(Br)cc2C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1.

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

The InChIKey is GKRUSFNRMXJDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37Br2NO5/c1-19-6-8-20(9-7-19)18-42-32-22(12-21(35)13-23(32)36)29-30-24(14-33(2,3)16-26(30)38)37(11-10-28(40)41)25-15-34(4,5)17-27(39)31(25)29/h6-9,12-13,29H,10-11,14-18H2,1-5H3,(H,40,41).

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

3-[9-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid has a molecular weight of 699.48 g/mol, XLogP of 8.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid is sourced from PubChem (CID 126077654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).