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

C32H32Br2ClNO5 — CID 126056657

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

2-[9-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid (PubChem CID 126056657) has the molecular formula C32H32Br2ClNO5 and a molecular weight of 705.87 g/mol. Its IUPAC name is 2-[9-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[9-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
• PubChem CID: 126056657
• Molecular Formula: C32H32Br2ClNO5
• Molecular Weight: 705.87 g/mol
• Exact Mass: 703.03
• IUPAC Name: 2-[9-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
• SMILES: CC1(C)CC(=O)C2=C(C1)N(CC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)cc(Br)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C32H32Br2ClNO5/c1-31(2)11-22-28(24(37)13-31)27(29-23(36(22)15-26(39)40)12-32(3,4)14-25(29)38)20-9-18(33)10-21(34)30(20)41-16-17-5-7-19(35)8-6-17/h5-10,27H,11-16H2,1-4H3,(H,39,40)
• InChIKey: SVBNWWHYQCZGME-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.87
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[9-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid (CID 126056657) is 2-[9-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid.

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

The canonical SMILES for 2-[9-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid is CC1(C)CC(=O)C2=C(C1)N(CC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)cc(Br)c1OCc1ccc(Cl)cc1.

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

The InChIKey is SVBNWWHYQCZGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Br2ClNO5/c1-31(2)11-22-28(24(37)13-31)27(29-23(36(22)15-26(39)40)12-32(3,4)14-25(29)38)20-9-18(33)10-21(34)30(20)41-16-17-5-7-19(35)8-6-17/h5-10,27H,11-16H2,1-4H3,(H,39,40).

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

2-[9-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid has a molecular weight of 705.87 g/mol, XLogP of 8.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid is sourced from PubChem (CID 126056657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).