2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-5-fluorophenyl]methyl-methoxycarbonylamino]acetic acid

C22H20ClFN2O6 — CID 23649183

IUPAC2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-5-fluorophenyl]methyl-methoxycarbonylamino]acetic acid
SMILESCOC(=O)N(CC(=O)O)Cc1cc(F)cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1
InChIInChI=1S/C22H20ClFN2O6/c1-13-19(25-21(32-13)15-3-5-16(23)6-4-15)12-31-18-8-14(7-17(24)9-18)10-26(11-20(27)28)22(29)30-2/h3-9H,10-12H2,1-2H3,(H,27,28)
InChIKeyWRIGKAXYBAIJRE-UHFFFAOYSA-N
MW462.86 g/mol
LogP4.67
Rot. Bonds8

About 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-5-fluorophenyl]methyl-methoxycarbonylamino]acetic acid

2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-5-fluorophenyl]methyl-methoxycarbonylamino]acetic acid (PubChem CID 23649183) has the molecular formula C22H20ClFN2O6 and a molecular weight of 462.86 g/mol. Its IUPAC name is 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-5-fluorophenyl]methyl-methoxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-5-fluorophenyl]methyl-methoxycarbonylamino]acetic acid
PubChem CID23649183
Molecular FormulaC22H20ClFN2O6
Molecular Weight462.86 g/mol
Exact Mass462.10
IUPAC Name2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-5-fluorophenyl]methyl-methoxycarbonylamino]acetic acid
SMILESCOC(=O)N(CC(=O)O)Cc1cc(F)cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1
InChIInChI=1S/C22H20ClFN2O6/c1-13-19(25-21(32-13)15-3-5-16(23)6-4-15)12-31-18-8-14(7-17(24)9-18)10-26(11-20(27)28)22(29)30-2/h3-9H,10-12H2,1-2H3,(H,27,28)
InChIKeyWRIGKAXYBAIJRE-UHFFFAOYSA-N
XLogP4.67
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.86
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-5-fluorophenyl]methyl-methoxycarbonylamino]acetic acid with MolForge

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Related Compounds

Bms-687453
CID 16725047
Glycine, N-((5-((2-(4-chlorophenyl)-5-methyl-4-oxazolyl)methoxy)-2-fluorophenyl)methyl)-N-(methoxycarbonyl)-
CID 16727109
N-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzyl)-N-[(4-methylphenoxy)carbonyl]glycine
CID 45254002
{3-[(5-Methyl-2-Phenyl-1,3-Oxazol-4-Yl)methoxy]phenyl}methanol
CID 11140977
(3R,4S)-1-ethoxycarbonyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 9982519
(3R,4S)-1-ethoxycarbonyl-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid
CID 10005877
2-(5-(2-(2-(4-chlorophenyl)-5-methyloxazol-4-yl)ethoxy)-2,3-dihydro-1H-inden-1-yl)butanoic acid
CID 10274955
5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)-3,4-dihydro-2H-pyridine-4-carboxylic acid
CID 10324316
(3E)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid
CID 11247579
(3E)-3-ethoxyimino-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid
CID 11774537
N-[2-(4-Chlorophenyl)ethyl]-2-({[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-YL]methyl}sulfanyl)acetamide
CID 16007793
2-((3-(2-(5-Methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)(benzyl)amino)acetic acid
CID 16739272

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-5-fluorophenyl]methyl-methoxycarbonylamino]acetic acid?
The IUPAC name of 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-5-fluorophenyl]methyl-methoxycarbonylamino]acetic acid (CID 23649183) is 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-5-fluorophenyl]methyl-methoxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-5-fluorophenyl]methyl-methoxycarbonylamino]acetic acid?
The canonical SMILES for 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-5-fluorophenyl]methyl-methoxycarbonylamino]acetic acid is COC(=O)N(CC(=O)O)Cc1cc(F)cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1.
What is the InChIKey of 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-5-fluorophenyl]methyl-methoxycarbonylamino]acetic acid?
The InChIKey is WRIGKAXYBAIJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O6/c1-13-19(25-21(32-13)15-3-5-16(23)6-4-15)12-31-18-8-14(7-17(24)9-18)10-26(11-20(27)28)22(29)30-2/h3-9H,10-12H2,1-2H3,(H,27,28).
What are the key properties of 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-5-fluorophenyl]methyl-methoxycarbonylamino]acetic acid?
2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-5-fluorophenyl]methyl-methoxycarbonylamino]acetic acid has a molecular weight of 462.86 g/mol, XLogP of 4.67, 8 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]-5-fluorophenyl]methyl-methoxycarbonylamino]acetic acid is sourced from PubChem (CID 23649183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).