methyl 4-[2-(1,3-oxazol-5-yl)phenyl]-4-oxobutanoate

C14H13NO4 — CID 130383140

IUPACmethyl 4-[2-(1,3-oxazol-5-yl)phenyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccccc1-c1cnco1
InChIInChI=1S/C14H13NO4/c1-18-14(17)7-6-12(16)10-4-2-3-5-11(10)13-8-15-9-19-13/h2-5,8-9H,6-7H2,1H3
InChIKeyABUWQCXWYIVXOI-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.48
Rot. Bonds5

About methyl 4-[2-(1,3-oxazol-5-yl)phenyl]-4-oxobutanoate

methyl 4-[2-(1,3-oxazol-5-yl)phenyl]-4-oxobutanoate (PubChem CID 130383140) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is methyl 4-[2-(1,3-oxazol-5-yl)phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2-(1,3-oxazol-5-yl)phenyl]-4-oxobutanoate
PubChem CID130383140
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Namemethyl 4-[2-(1,3-oxazol-5-yl)phenyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccccc1-c1cnco1
InChIInChI=1S/C14H13NO4/c1-18-14(17)7-6-12(16)10-4-2-3-5-11(10)13-8-15-9-19-13/h2-5,8-9H,6-7H2,1H3
InChIKeyABUWQCXWYIVXOI-UHFFFAOYSA-N
XLogP2.48
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-oxazol-5-yl)phenol
CID 22723465
methyl 4-oxo-4-pyridin-3-ylbutanoate
CID 15913004
methyl 4-oxo-4-(2-prop-2-enylphenyl)butanoate
CID 10331498
methyl 4-(1,5-dimethylpyrazol-4-yl)-4-oxobutanoate
CID 79583747
methyl 4-(4-methylnaphthalen-1-yl)-4-oxobutanoate
CID 82646447
N'-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N-phenylpropanediamide
CID 10338010
methyl 5-(2-aminophenyl)-5-oxopentanoate
CID 14382097
methyl 4-(4-fluoronaphthalen-1-yl)-4-oxobutanoate
CID 146006988
methyl 2-[5-(2-amino-5-phenyl-2H-1,3-oxazol-3-yl)-2-(1,3-oxazol-5-yl)phenoxy]acetate
CID 67046916
methyl 4-[2-methyl-3-(trifluoromethyl)phenyl]-4-oxobutanoate
CID 146009067
methyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 527312
methyl 4-oxo-4-[4-(4-phenylphenyl)phenyl]butanoate
CID 10871655

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1,3-oxazol-5-yl)phenyl]-4-oxobutanoate?
The IUPAC name of methyl 4-[2-(1,3-oxazol-5-yl)phenyl]-4-oxobutanoate (CID 130383140) is methyl 4-[2-(1,3-oxazol-5-yl)phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[2-(1,3-oxazol-5-yl)phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[2-(1,3-oxazol-5-yl)phenyl]-4-oxobutanoate is COC(=O)CCC(=O)c1ccccc1-c1cnco1.
What is the InChIKey of methyl 4-[2-(1,3-oxazol-5-yl)phenyl]-4-oxobutanoate?
The InChIKey is ABUWQCXWYIVXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-18-14(17)7-6-12(16)10-4-2-3-5-11(10)13-8-15-9-19-13/h2-5,8-9H,6-7H2,1H3.
What are the key properties of methyl 4-[2-(1,3-oxazol-5-yl)phenyl]-4-oxobutanoate?
methyl 4-[2-(1,3-oxazol-5-yl)phenyl]-4-oxobutanoate has a molecular weight of 259.26 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1,3-oxazol-5-yl)phenyl]-4-oxobutanoate is sourced from PubChem (CID 130383140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).