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

C32H29Cl2F3N2O7 — CID 126099369

About 2-[9-[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]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-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid (PubChem CID 126099369) has the molecular formula C32H29Cl2F3N2O7 and a molecular weight of 681.49 g/mol. Its IUPAC name is 2-[9-[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]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-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
• PubChem CID: 126099369
• Molecular Formula: C32H29Cl2F3N2O7
• Molecular Weight: 681.49 g/mol
• Exact Mass: 680.13
• IUPAC Name: 2-[9-[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]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)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C32H29Cl2F3N2O7/c1-30(2)10-20-27(22(40)12-30)26(28-21(38(20)14-25(42)43)11-31(3,4)13-23(28)41)17-8-16(33)9-18(34)29(17)46-24-6-5-15(32(35,36)37)7-19(24)39(44)45/h5-9,26H,10-14H2,1-4H3,(H,42,43)
• InChIKey: XMICDQIJQHOLKS-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 127.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.49
LogP ≤ 5	8.48
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-[2-nitro-4-(trifluoromethyl)phenoxy]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-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid (CID 126099369) is 2-[9-[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]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-[2-nitro-4-(trifluoromethyl)phenoxy]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-[2-nitro-4-(trifluoromethyl)phenoxy]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)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].

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

The InChIKey is XMICDQIJQHOLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2F3N2O7/c1-30(2)10-20-27(22(40)12-30)26(28-21(38(20)14-25(42)43)11-31(3,4)13-23(28)41)17-8-16(33)9-18(34)29(17)46-24-6-5-15(32(35,36)37)7-19(24)39(44)45/h5-9,26H,10-14H2,1-4H3,(H,42,43).

What are the key properties of 2-[9-[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]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-[2-nitro-4-(trifluoromethyl)phenoxy]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 681.49 g/mol, XLogP of 8.48, 6 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-[2-nitro-4-(trifluoromethyl)phenoxy]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 126099369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).