9-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

C32H31F3INO7 — CID 126099612

About 9-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

9-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 126099612) has the molecular formula C32H31F3INO7 and a molecular weight of 725.50 g/mol. Its IUPAC name is 9-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

• Compound Name: 9-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
• PubChem CID: 126099612
• Molecular Formula: C32H31F3INO7
• Molecular Weight: 725.50 g/mol
• Exact Mass: 725.11
• IUPAC Name: 9-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
• SMILES: CCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(I)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C32H31F3INO7/c1-6-42-23-10-16(9-18(36)29(23)44-22-8-7-17(32(33,34)35)11-19(22)37(40)41)26-27-20(38)12-30(2,3)14-24(27)43-25-15-31(4,5)13-21(39)28(25)26/h7-11,26H,6,12-15H2,1-5H3
• InChIKey: YKLQXCHIMYYMRW-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 104.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.50
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 9-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?

The IUPAC name of 9-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 126099612) is 9-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

What is the SMILES notation for 9-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?

The canonical SMILES for 9-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is CCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(I)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].

What is the InChIKey of 9-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?

The InChIKey is YKLQXCHIMYYMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3INO7/c1-6-42-23-10-16(9-18(36)29(23)44-22-8-7-17(32(33,34)35)11-19(22)37(40)41)26-27-20(38)12-30(2,3)14-24(27)43-25-15-31(4,5)13-21(39)28(25)26/h7-11,26H,6,12-15H2,1-5H3.

What are the key properties of 9-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?

9-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 725.50 g/mol, XLogP of 8.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 126099612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).