4-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]anilino]methyl]benzoic acid

C30H29F3N2O5 — CID 10347625

About 4-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]anilino]methyl]benzoic acid

4-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]anilino]methyl]benzoic acid (PubChem CID 10347625) has the molecular formula C30H29F3N2O5 and a molecular weight of 554.57 g/mol. Its IUPAC name is 4-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]anilino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]anilino]methyl]benzoic acid
• PubChem CID: 10347625
• Molecular Formula: C30H29F3N2O5
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.20
• IUPAC Name: 4-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]anilino]methyl]benzoic acid
• SMILES: Cc1cc(OCc2c(-c3ccccc3OC(F)(F)F)noc2C(C)C)ccc1N(C)Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C30H29F3N2O5/c1-18(2)28-24(27(34-40-28)23-7-5-6-8-26(23)39-30(31,32)33)17-38-22-13-14-25(19(3)15-22)35(4)16-20-9-11-21(12-10-20)29(36)37/h5-15,18H,16-17H2,1-4H3,(H,36,37)
• InChIKey: LGCUTWHTGSIDNZ-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 85.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]anilino]methyl]benzoic acid?

The IUPAC name of 4-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]anilino]methyl]benzoic acid (CID 10347625) is 4-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]anilino]methyl]benzoic acid.

What is the SMILES notation for 4-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]anilino]methyl]benzoic acid?

The canonical SMILES for 4-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]anilino]methyl]benzoic acid is Cc1cc(OCc2c(-c3ccccc3OC(F)(F)F)noc2C(C)C)ccc1N(C)Cc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]anilino]methyl]benzoic acid?

The InChIKey is LGCUTWHTGSIDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O5/c1-18(2)28-24(27(34-40-28)23-7-5-6-8-26(23)39-30(31,32)33)17-38-22-13-14-25(19(3)15-22)35(4)16-20-9-11-21(12-10-20)29(36)37/h5-15,18H,16-17H2,1-4H3,(H,36,37).

What are the key properties of 4-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]anilino]methyl]benzoic acid?

4-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]anilino]methyl]benzoic acid has a molecular weight of 554.57 g/mol, XLogP of 7.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]anilino]methyl]benzoic acid is sourced from PubChem (CID 10347625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).