1,3-benzoxazol-2-ylmethyl 3-(1,3-dioxoisoindol-2-yl)propanoate

C19H14N2O5 — CID 40763818

IUPAC1,3-benzoxazol-2-ylmethyl 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)OCc1nc2ccccc2o1
InChIInChI=1S/C19H14N2O5/c22-17(25-11-16-20-14-7-3-4-8-15(14)26-16)9-10-21-18(23)12-5-1-2-6-13(12)19(21)24/h1-8H,9-11H2
InChIKeyOBDMMSFBMKJLJO-UHFFFAOYSA-N
MW350.33 g/mol
LogP2.56
Rot. Bonds5

About 1,3-benzoxazol-2-ylmethyl 3-(1,3-dioxoisoindol-2-yl)propanoate

1,3-benzoxazol-2-ylmethyl 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 40763818) has the molecular formula C19H14N2O5 and a molecular weight of 350.33 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethyl 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethyl 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID40763818
Molecular FormulaC19H14N2O5
Molecular Weight350.33 g/mol
Exact Mass350.09
IUPAC Name1,3-benzoxazol-2-ylmethyl 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)OCc1nc2ccccc2o1
InChIInChI=1S/C19H14N2O5/c22-17(25-11-16-20-14-7-3-4-8-15(14)26-16)9-10-21-18(23)12-5-1-2-6-13(12)19(21)24/h1-8H,9-11H2
InChIKeyOBDMMSFBMKJLJO-UHFFFAOYSA-N
XLogP2.56
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzoxazol-2-ylmethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922685
(4-aminoquinazolin-2-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 55453723
1,3-benzoxazol-2-ylmethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 9458118
1,3-benzoxazol-2-ylmethyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 39811476
(2,6-dichlorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3379267
1,3-benzoxazol-2-ylmethyl 2-(4-methoxyphenyl)acetate
CID 25498133
1,3-benzoxazol-2-ylmethyl 2-benzamidoacetate
CID 40734432
(4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 23906269
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9362957
1,3-benzoxazol-2-ylmethyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 29404753
(4-tert-butyl-2,6-dimethylphenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3886159
1,3-benzoxazol-2-ylmethyl 2-(1H-indol-3-yl)acetate
CID 40735475

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethyl 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of 1,3-benzoxazol-2-ylmethyl 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 40763818) is 1,3-benzoxazol-2-ylmethyl 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethyl 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for 1,3-benzoxazol-2-ylmethyl 3-(1,3-dioxoisoindol-2-yl)propanoate is O=C(CCN1C(=O)c2ccccc2C1=O)OCc1nc2ccccc2o1.
What is the InChIKey of 1,3-benzoxazol-2-ylmethyl 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is OBDMMSFBMKJLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O5/c22-17(25-11-16-20-14-7-3-4-8-15(14)26-16)9-10-21-18(23)12-5-1-2-6-13(12)19(21)24/h1-8H,9-11H2.
What are the key properties of 1,3-benzoxazol-2-ylmethyl 3-(1,3-dioxoisoindol-2-yl)propanoate?
1,3-benzoxazol-2-ylmethyl 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 350.33 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-ylmethyl 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 40763818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).