2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid

C28H25ClN2O6 — CID 45254002

IUPAC2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid
SMILESCc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(Cl)cc4)oc3C)c2)cc1
InChIInChI=1S/C28H25ClN2O6/c1-18-6-12-23(13-7-18)37-28(34)31(16-26(32)33)15-20-4-3-5-24(14-20)35-17-25-19(2)36-27(30-25)21-8-10-22(29)11-9-21/h3-14H,15-17H2,1-2H3,(H,32,33)
InChIKeyHUZRXZVIBUNCKL-UHFFFAOYSA-N
MW520.97 g/mol
LogP6.28
Rot. Bonds9

About 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid

2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid (PubChem CID 45254002) has the molecular formula C28H25ClN2O6 and a molecular weight of 520.97 g/mol. Its IUPAC name is 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid
PubChem CID45254002
Molecular FormulaC28H25ClN2O6
Molecular Weight520.97 g/mol
Exact Mass520.14
IUPAC Name2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid
SMILESCc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(Cl)cc4)oc3C)c2)cc1
InChIInChI=1S/C28H25ClN2O6/c1-18-6-12-23(13-7-18)37-28(34)31(16-26(32)33)15-20-4-3-5-24(14-20)35-17-25-19(2)36-27(30-25)21-8-10-22(29)11-9-21/h3-14H,15-17H2,1-2H3,(H,32,33)
InChIKeyHUZRXZVIBUNCKL-UHFFFAOYSA-N
XLogP6.28
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.97
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid?
The IUPAC name of 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid (CID 45254002) is 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid?
The canonical SMILES for 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid is Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(Cl)cc4)oc3C)c2)cc1.
What is the InChIKey of 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid?
The InChIKey is HUZRXZVIBUNCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O6/c1-18-6-12-23(13-7-18)37-28(34)31(16-26(32)33)15-20-4-3-5-24(14-20)35-17-25-19(2)36-27(30-25)21-8-10-22(29)11-9-21/h3-14H,15-17H2,1-2H3,(H,32,33).
What are the key properties of 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid?
2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid has a molecular weight of 520.97 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid is sourced from PubChem (CID 45254002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).