2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[3-(trifluoromethoxy)phenoxy]carbonylamino]acetic acid

C29H25F3N2O7 — CID 22087583

IUPAC2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[3-(trifluoromethoxy)phenoxy]carbonylamino]acetic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)C(=O)Oc2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C29H25F3N2O7/c1-19-25(33-27(39-19)21-6-3-2-4-7-21)14-15-38-22-12-10-20(11-13-22)17-34(18-26(35)36)28(37)40-23-8-5-9-24(16-23)41-29(30,31)32/h2-13,16H,14-15,17-18H2,1H3,(H,35,36)
InChIKeyNYMQBOPOVXIALN-UHFFFAOYSA-N
MW570.52 g/mol
LogP6.26
Rot. Bonds11

About 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[3-(trifluoromethoxy)phenoxy]carbonylamino]acetic acid

2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[3-(trifluoromethoxy)phenoxy]carbonylamino]acetic acid (PubChem CID 22087583) has the molecular formula C29H25F3N2O7 and a molecular weight of 570.52 g/mol. Its IUPAC name is 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[3-(trifluoromethoxy)phenoxy]carbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[3-(trifluoromethoxy)phenoxy]carbonylamino]acetic acid
PubChem CID22087583
Molecular FormulaC29H25F3N2O7
Molecular Weight570.52 g/mol
Exact Mass570.16
IUPAC Name2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[3-(trifluoromethoxy)phenoxy]carbonylamino]acetic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)C(=O)Oc2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C29H25F3N2O7/c1-19-25(33-27(39-19)21-6-3-2-4-7-21)14-15-38-22-12-10-20(11-13-22)17-34(18-26(35)36)28(37)40-23-8-5-9-24(16-23)41-29(30,31)32/h2-13,16H,14-15,17-18H2,1H3,(H,35,36)
InChIKeyNYMQBOPOVXIALN-UHFFFAOYSA-N
XLogP6.26
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.52
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[3-(trifluoromethoxy)phenoxy]carbonylamino]acetic acid?
The IUPAC name of 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[3-(trifluoromethoxy)phenoxy]carbonylamino]acetic acid (CID 22087583) is 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[3-(trifluoromethoxy)phenoxy]carbonylamino]acetic acid.
What is the SMILES notation for 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[3-(trifluoromethoxy)phenoxy]carbonylamino]acetic acid?
The canonical SMILES for 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[3-(trifluoromethoxy)phenoxy]carbonylamino]acetic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)C(=O)Oc2cccc(OC(F)(F)F)c2)cc1.
What is the InChIKey of 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[3-(trifluoromethoxy)phenoxy]carbonylamino]acetic acid?
The InChIKey is NYMQBOPOVXIALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N2O7/c1-19-25(33-27(39-19)21-6-3-2-4-7-21)14-15-38-22-12-10-20(11-13-22)17-34(18-26(35)36)28(37)40-23-8-5-9-24(16-23)41-29(30,31)32/h2-13,16H,14-15,17-18H2,1H3,(H,35,36).
What are the key properties of 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[3-(trifluoromethoxy)phenoxy]carbonylamino]acetic acid?
2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[3-(trifluoromethoxy)phenoxy]carbonylamino]acetic acid has a molecular weight of 570.52 g/mol, XLogP of 6.26, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[3-(trifluoromethoxy)phenoxy]carbonylamino]acetic acid is sourced from PubChem (CID 22087583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).