2-[[3-[[2-(3-chloro-4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid

C21H18ClFN2O6 — CID 46888992

IUPAC2-[[3-[[2-(3-chloro-4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid
SMILESCOC(=O)N(CC(=O)O)Cc1cccc(OCc2coc(-c3ccc(F)c(Cl)c3)n2)c1
InChIInChI=1S/C21H18ClFN2O6/c1-29-21(28)25(10-19(26)27)9-13-3-2-4-16(7-13)30-11-15-12-31-20(24-15)14-5-6-18(23)17(22)8-14/h2-8,12H,9-11H2,1H3,(H,26,27)
InChIKeyLVXIISQGZIACJF-UHFFFAOYSA-N
MW448.83 g/mol
LogP4.37
Rot. Bonds8

About 2-[[3-[[2-(3-chloro-4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid

2-[[3-[[2-(3-chloro-4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid (PubChem CID 46888992) has the molecular formula C21H18ClFN2O6 and a molecular weight of 448.83 g/mol. Its IUPAC name is 2-[[3-[[2-(3-chloro-4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[2-(3-chloro-4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid
PubChem CID46888992
Molecular FormulaC21H18ClFN2O6
Molecular Weight448.83 g/mol
Exact Mass448.08
IUPAC Name2-[[3-[[2-(3-chloro-4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid
SMILESCOC(=O)N(CC(=O)O)Cc1cccc(OCc2coc(-c3ccc(F)c(Cl)c3)n2)c1
InChIInChI=1S/C21H18ClFN2O6/c1-29-21(28)25(10-19(26)27)9-13-3-2-4-16(7-13)30-11-15-12-31-20(24-15)14-5-6-18(23)17(22)8-14/h2-8,12H,9-11H2,1H3,(H,26,27)
InChIKeyLVXIISQGZIACJF-UHFFFAOYSA-N
XLogP4.37
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.83
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-(3-chloro-4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid?
The IUPAC name of 2-[[3-[[2-(3-chloro-4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid (CID 46888992) is 2-[[3-[[2-(3-chloro-4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[2-(3-chloro-4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid?
The canonical SMILES for 2-[[3-[[2-(3-chloro-4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid is COC(=O)N(CC(=O)O)Cc1cccc(OCc2coc(-c3ccc(F)c(Cl)c3)n2)c1.
What is the InChIKey of 2-[[3-[[2-(3-chloro-4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid?
The InChIKey is LVXIISQGZIACJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O6/c1-29-21(28)25(10-19(26)27)9-13-3-2-4-16(7-13)30-11-15-12-31-20(24-15)14-5-6-18(23)17(22)8-14/h2-8,12H,9-11H2,1H3,(H,26,27).
What are the key properties of 2-[[3-[[2-(3-chloro-4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid?
2-[[3-[[2-(3-chloro-4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid has a molecular weight of 448.83 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-(3-chloro-4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid is sourced from PubChem (CID 46888992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).