(E)-3-[3-(benzoyloxymethyl)-2H-1,3-oxazol-5-yl]prop-2-enoic acid

C14H13NO5 — CID 18454442

IUPAC(E)-3-[3-(benzoyloxymethyl)-2H-1,3-oxazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/C1=CN(COC(=O)c2ccccc2)CO1
InChIInChI=1S/C14H13NO5/c16-13(17)7-6-12-8-15(9-19-12)10-20-14(18)11-4-2-1-3-5-11/h1-8H,9-10H2,(H,16,17)/b7-6+
InChIKeyNVPSGKTYYIFDFQ-VOTSOKGWSA-N
MW275.26 g/mol
LogP1.57
Rot. Bonds5

About (E)-3-[3-(benzoyloxymethyl)-2H-1,3-oxazol-5-yl]prop-2-enoic acid

(E)-3-[3-(benzoyloxymethyl)-2H-1,3-oxazol-5-yl]prop-2-enoic acid (PubChem CID 18454442) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is (E)-3-[3-(benzoyloxymethyl)-2H-1,3-oxazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(benzoyloxymethyl)-2H-1,3-oxazol-5-yl]prop-2-enoic acid
PubChem CID18454442
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name(E)-3-[3-(benzoyloxymethyl)-2H-1,3-oxazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/C1=CN(COC(=O)c2ccccc2)CO1
InChIInChI=1S/C14H13NO5/c16-13(17)7-6-12-8-15(9-19-12)10-20-14(18)11-4-2-1-3-5-11/h1-8H,9-10H2,(H,16,17)/b7-6+
InChIKeyNVPSGKTYYIFDFQ-VOTSOKGWSA-N
XLogP1.57
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,3-dioxol-4-ylmethyl benzoate
CID 175693706
benzyl benzoate
CID 2345
(Z)-but-2-enedioic acid;bis(2-piperazin-1-ylethyl benzoate)
CID 174331907
(2E,4E)-5-benzoyloxypenta-2,4-dienoic acid
CID 12840355
penta-3,4-dienyl benzoate
CID 11252454
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
potassium hydroxymethyl benzoate
CID 22993318
2-benzoyloxyethyl benzoate;ethene
CID 67969171
[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate
CID 15402794
ethyl benzoate;toluene
CID 23150750
(Z)-but-2-enedioic acid;phenyl benzoate
CID 172830010
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
CID 169461032

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(benzoyloxymethyl)-2H-1,3-oxazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(benzoyloxymethyl)-2H-1,3-oxazol-5-yl]prop-2-enoic acid (CID 18454442) is (E)-3-[3-(benzoyloxymethyl)-2H-1,3-oxazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(benzoyloxymethyl)-2H-1,3-oxazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(benzoyloxymethyl)-2H-1,3-oxazol-5-yl]prop-2-enoic acid is O=C(O)/C=C/C1=CN(COC(=O)c2ccccc2)CO1.
What is the InChIKey of (E)-3-[3-(benzoyloxymethyl)-2H-1,3-oxazol-5-yl]prop-2-enoic acid?
The InChIKey is NVPSGKTYYIFDFQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H13NO5/c16-13(17)7-6-12-8-15(9-19-12)10-20-14(18)11-4-2-1-3-5-11/h1-8H,9-10H2,(H,16,17)/b7-6+.
What are the key properties of (E)-3-[3-(benzoyloxymethyl)-2H-1,3-oxazol-5-yl]prop-2-enoic acid?
(E)-3-[3-(benzoyloxymethyl)-2H-1,3-oxazol-5-yl]prop-2-enoic acid has a molecular weight of 275.26 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(benzoyloxymethyl)-2H-1,3-oxazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 18454442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).