4-[4-(difluoromethoxy)phenoxy]-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxobutanoic acid

C30H27F2NO7 — CID 59066386

About 4-[4-(difluoromethoxy)phenoxy]-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxobutanoic acid

4-[4-(difluoromethoxy)phenoxy]-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxobutanoic acid (PubChem CID 59066386) has the molecular formula C30H27F2NO7 and a molecular weight of 551.54 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenoxy]-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-(difluoromethoxy)phenoxy]-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxobutanoic acid
• PubChem CID: 59066386
• Molecular Formula: C30H27F2NO7
• Molecular Weight: 551.54 g/mol
• Exact Mass: 551.18
• IUPAC Name: 4-[4-(difluoromethoxy)phenoxy]-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxobutanoic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC(CC(=O)O)C(=O)Oc2ccc(OC(F)F)cc2)c1
• InChI: InChI=1S/C30H27F2NO7/c1-19-26(33-28(38-19)21-7-3-2-4-8-21)14-15-37-25-9-5-6-20(17-25)16-22(18-27(34)35)29(36)39-23-10-12-24(13-11-23)40-30(31)32/h2-13,17,22,30H,14-16,18H2,1H3,(H,34,35)
• InChIKey: BQEQVFMVJXCBQI-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 108.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.54
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenoxy]-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxobutanoic acid?

The IUPAC name of 4-[4-(difluoromethoxy)phenoxy]-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxobutanoic acid (CID 59066386) is 4-[4-(difluoromethoxy)phenoxy]-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[4-(difluoromethoxy)phenoxy]-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxobutanoic acid?

The canonical SMILES for 4-[4-(difluoromethoxy)phenoxy]-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxobutanoic acid is Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC(CC(=O)O)C(=O)Oc2ccc(OC(F)F)cc2)c1.

What is the InChIKey of 4-[4-(difluoromethoxy)phenoxy]-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxobutanoic acid?

The InChIKey is BQEQVFMVJXCBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2NO7/c1-19-26(33-28(38-19)21-7-3-2-4-8-21)14-15-37-25-9-5-6-20(17-25)16-22(18-27(34)35)29(36)39-23-10-12-24(13-11-23)40-30(31)32/h2-13,17,22,30H,14-16,18H2,1H3,(H,34,35).

What are the key properties of 4-[4-(difluoromethoxy)phenoxy]-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxobutanoic acid?

4-[4-(difluoromethoxy)phenoxy]-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxobutanoic acid has a molecular weight of 551.54 g/mol, XLogP of 6.11, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(difluoromethoxy)phenoxy]-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 59066386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).