3-[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]propanoic acid

C33H31Cl2F3N2O7 — CID 126091823

About 3-[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]propanoic acid

3-[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]propanoic acid (PubChem CID 126091823) has the molecular formula C33H31Cl2F3N2O7 and a molecular weight of 695.52 g/mol. Its IUPAC name is 3-[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]propanoic acid.

Molecular Properties

• Compound Name: 3-[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]propanoic acid
• PubChem CID: 126091823
• Molecular Formula: C33H31Cl2F3N2O7
• Molecular Weight: 695.52 g/mol
• Exact Mass: 694.15
• IUPAC Name: 3-[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]propanoic acid
• SMILES: CC1(C)CC(=O)C2=C(C1)N(CCC(=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/C33H31Cl2F3N2O7/c1-31(2)12-21-28(23(41)14-31)27(29-22(39(21)8-7-26(43)44)13-32(3,4)15-24(29)42)18-10-17(34)11-19(35)30(18)47-25-6-5-16(33(36,37)38)9-20(25)40(45)46/h5-6,9-11,27H,7-8,12-15H2,1-4H3,(H,43,44)
• InChIKey: ONENMDXHLDNYMN-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 127.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.52
LogP ≤ 5	8.87
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 3-[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]propanoic acid?

The IUPAC name of 3-[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]propanoic acid (CID 126091823) is 3-[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]propanoic acid.

What is the SMILES notation for 3-[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]propanoic acid?

The canonical SMILES for 3-[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]propanoic acid is CC1(C)CC(=O)C2=C(C1)N(CCC(=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 3-[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]propanoic acid?

The InChIKey is ONENMDXHLDNYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl2F3N2O7/c1-31(2)12-21-28(23(41)14-31)27(29-22(39(21)8-7-26(43)44)13-32(3,4)15-24(29)42)18-10-17(34)11-19(35)30(18)47-25-6-5-16(33(36,37)38)9-20(25)40(45)46/h5-6,9-11,27H,7-8,12-15H2,1-4H3,(H,43,44).

What are the key properties of 3-[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]propanoic acid?

3-[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]propanoic acid has a molecular weight of 695.52 g/mol, XLogP of 8.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]propanoic acid is sourced from PubChem (CID 126091823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).