2-[[3-(difluoromethoxy)phenoxy]carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-hydroxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid

C57H52F2N4O14 — CID 161035524

About 2-[[3-(difluoromethoxy)phenoxy]carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-hydroxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid

2-[[3-(difluoromethoxy)phenoxy]carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-hydroxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid (PubChem CID 161035524) has the molecular formula C57H52F2N4O14 and a molecular weight of 1055.05 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)phenoxy]carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-hydroxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-(difluoromethoxy)phenoxy]carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-hydroxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
• PubChem CID: 161035524
• Molecular Formula: C57H52F2N4O14
• Molecular Weight: 1055.05 g/mol
• Exact Mass: 1054.34
• IUPAC Name: 2-[[3-(difluoromethoxy)phenoxy]carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-hydroxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)C(=O)Oc2cccc(O)c2)cc1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)C(=O)Oc2cccc(OC(F)F)c2)cc1
• InChI: InChI=1S/C29H26F2N2O7.C28H26N2O7/c1-19-25(32-27(38-19)21-6-3-2-4-7-21)14-15-37-22-12-10-20(11-13-22)17-33(18-26(34)35)29(36)40-24-9-5-8-23(16-24)39-28(30)31;1-19-25(29-27(36-19)21-6-3-2-4-7-21)14-15-35-23-12-10-20(11-13-23)17-30(18-26(32)33)28(34)37-24-9-5-8-22(31)16-24/h2-13,16,28H,14-15,17-18H2,1H3,(H,34,35);2-13,16,31H,14-15,17-18H2,1H3,(H,32,33)
• InChIKey: UAEWOASXDFCVMV-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 233.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.05
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 2-[[3-(difluoromethoxy)phenoxy]carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-hydroxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid (CID 161035524) is 2-[[3-(difluoromethoxy)phenoxy]carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-hydroxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid.

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

The canonical SMILES for 2-[[3-(difluoromethoxy)phenoxy]carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-hydroxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)C(=O)Oc2cccc(O)c2)cc1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)C(=O)Oc2cccc(OC(F)F)c2)cc1.

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

The InChIKey is UAEWOASXDFCVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N2O7.C28H26N2O7/c1-19-25(32-27(38-19)21-6-3-2-4-7-21)14-15-37-22-12-10-20(11-13-22)17-33(18-26(34)35)29(36)40-24-9-5-8-23(16-24)39-28(30)31;1-19-25(29-27(36-19)21-6-3-2-4-7-21)14-15-35-23-12-10-20(11-13-23)17-30(18-26(32)33)28(34)37-24-9-5-8-22(31)16-24/h2-13,16,28H,14-15,17-18H2,1H3,(H,34,35);2-13,16,31H,14-15,17-18H2,1H3,(H,32,33).

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

2-[[3-(difluoromethoxy)phenoxy]carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-hydroxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid has a molecular weight of 1055.05 g/mol, XLogP of 11.02, 22 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(difluoromethoxy)phenoxy]carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-hydroxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 161035524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).