2-oxo-2-[[7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]amino]acetic acid

C28H26F3NO5 — CID 90763398

About 2-oxo-2-[[7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]amino]acetic acid

2-oxo-2-[[7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]amino]acetic acid (PubChem CID 90763398) has the molecular formula C28H26F3NO5 and a molecular weight of 513.51 g/mol. Its IUPAC name is 2-oxo-2-[[7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-oxo-2-[[7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]amino]acetic acid
• PubChem CID: 90763398
• Molecular Formula: C28H26F3NO5
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.18
• IUPAC Name: 2-oxo-2-[[7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]amino]acetic acid
• SMILES: CC(C)c1cc(Oc2c(C(F)(F)F)cc(NC(=O)C(=O)O)c3c2CCC3)ccc1OCc1ccccc1
• InChI: InChI=1S/C28H26F3NO5/c1-16(2)21-13-18(11-12-24(21)36-15-17-7-4-3-5-8-17)37-25-20-10-6-9-19(20)23(32-26(33)27(34)35)14-22(25)28(29,30)31/h3-5,7-8,11-14,16H,6,9-10,15H2,1-2H3,(H,32,33)(H,34,35)
• InChIKey: NNRABFDVMGAPFR-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[[7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]amino]acetic acid?

The IUPAC name of 2-oxo-2-[[7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]amino]acetic acid (CID 90763398) is 2-oxo-2-[[7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]amino]acetic acid.

What is the SMILES notation for 2-oxo-2-[[7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]amino]acetic acid?

The canonical SMILES for 2-oxo-2-[[7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]amino]acetic acid is CC(C)c1cc(Oc2c(C(F)(F)F)cc(NC(=O)C(=O)O)c3c2CCC3)ccc1OCc1ccccc1.

What is the InChIKey of 2-oxo-2-[[7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]amino]acetic acid?

The InChIKey is NNRABFDVMGAPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3NO5/c1-16(2)21-13-18(11-12-24(21)36-15-17-7-4-3-5-8-17)37-25-20-10-6-9-19(20)23(32-26(33)27(34)35)14-22(25)28(29,30)31/h3-5,7-8,11-14,16H,6,9-10,15H2,1-2H3,(H,32,33)(H,34,35).

What are the key properties of 2-oxo-2-[[7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]amino]acetic acid?

2-oxo-2-[[7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]amino]acetic acid has a molecular weight of 513.51 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxo-2-[[7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]amino]acetic acid is sourced from PubChem (CID 90763398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).