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

C32H32Cl2N2O7 — CID 126051201

About 2-[9-[3,5-dichloro-2-[(4-nitrophenyl)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-dichloro-2-[(4-nitrophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid (PubChem CID 126051201) has the molecular formula C32H32Cl2N2O7 and a molecular weight of 627.52 g/mol. Its IUPAC name is 2-[9-[3,5-dichloro-2-[(4-nitrophenyl)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-dichloro-2-[(4-nitrophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
• PubChem CID: 126051201
• Molecular Formula: C32H32Cl2N2O7
• Molecular Weight: 627.52 g/mol
• Exact Mass: 626.16
• IUPAC Name: 2-[9-[3,5-dichloro-2-[(4-nitrophenyl)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(Cl)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C32H32Cl2N2O7/c1-31(2)11-22-28(24(37)13-31)27(29-23(35(22)15-26(39)40)12-32(3,4)14-25(29)38)20-9-18(33)10-21(34)30(20)43-16-17-5-7-19(8-6-17)36(41)42/h5-10,27H,11-16H2,1-4H3,(H,39,40)
• InChIKey: DGPMJBKWRQDGDS-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 127.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.52
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[9-[3,5-dichloro-2-[(4-nitrophenyl)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-dichloro-2-[(4-nitrophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid (CID 126051201) is 2-[9-[3,5-dichloro-2-[(4-nitrophenyl)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-dichloro-2-[(4-nitrophenyl)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-dichloro-2-[(4-nitrophenyl)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(Cl)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is DGPMJBKWRQDGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N2O7/c1-31(2)11-22-28(24(37)13-31)27(29-23(35(22)15-26(39)40)12-32(3,4)14-25(29)38)20-9-18(33)10-21(34)30(20)43-16-17-5-7-19(8-6-17)36(41)42/h5-10,27H,11-16H2,1-4H3,(H,39,40).

What are the key properties of 2-[9-[3,5-dichloro-2-[(4-nitrophenyl)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-dichloro-2-[(4-nitrophenyl)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 627.52 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[3,5-dichloro-2-[(4-nitrophenyl)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 126051201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).