10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid

C25H19ClF3NO6 — CID 129138714

About 10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid

10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid (PubChem CID 129138714) has the molecular formula C25H19ClF3NO6 and a molecular weight of 521.88 g/mol. Its IUPAC name is 10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid.

Molecular Properties

• Compound Name: 10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid
• PubChem CID: 129138714
• Molecular Formula: C25H19ClF3NO6
• Molecular Weight: 521.88 g/mol
• Exact Mass: 521.09
• IUPAC Name: 10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid
• SMILES: COc1nc(Cl)cc2c1C1(O)C(O)C(C(=O)O)C(c3ccccc3)C1(c1ccc(C(F)(F)F)cc1)O2
• InChI: InChI=1S/C25H19ClF3NO6/c1-35-21-19-15(11-16(26)30-21)36-24(13-7-9-14(10-8-13)25(27,28)29)18(12-5-3-2-4-6-12)17(22(32)33)20(31)23(19,24)34/h2-11,17-18,20,31,34H,1H3,(H,32,33)
• InChIKey: IMMYCHNTZJLWSW-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 109.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.88
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid?

The IUPAC name of 10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid (CID 129138714) is 10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid.

What is the SMILES notation for 10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid?

The canonical SMILES for 10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid is COc1nc(Cl)cc2c1C1(O)C(O)C(C(=O)O)C(c3ccccc3)C1(c1ccc(C(F)(F)F)cc1)O2.

What is the InChIKey of 10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid?

The InChIKey is IMMYCHNTZJLWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3NO6/c1-35-21-19-15(11-16(26)30-21)36-24(13-7-9-14(10-8-13)25(27,28)29)18(12-5-3-2-4-6-12)17(22(32)33)20(31)23(19,24)34/h2-11,17-18,20,31,34H,1H3,(H,32,33).

What are the key properties of 10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid?

10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid has a molecular weight of 521.88 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid is sourced from PubChem (CID 129138714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).