(2-formylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

C17H13NO5 — CID 18823370

IUPAC(2-formylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESO=Cc1ccccc1OC(=O)CCn1c(=O)oc2ccccc21
InChIInChI=1S/C17H13NO5/c19-11-12-5-1-3-7-14(12)22-16(20)9-10-18-13-6-2-4-8-15(13)23-17(18)21/h1-8,11H,9-10H2
InChIKeyZQESMOWEONNFMU-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.40
Rot. Bonds5

About (2-formylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

(2-formylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 18823370) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is (2-formylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name(2-formylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID18823370
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name(2-formylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESO=Cc1ccccc1OC(=O)CCn1c(=O)oc2ccccc21
InChIInChI=1S/C17H13NO5/c19-11-12-5-1-3-7-14(12)22-16(20)9-10-18-13-6-2-4-8-15(13)23-17(18)21/h1-8,11H,9-10H2
InChIKeyZQESMOWEONNFMU-UHFFFAOYSA-N
XLogP2.40
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,3,5-trimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 32998121
(2,5-dimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 18823364
(4-acetamidophenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27845460
naphthalen-1-yl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 18208366
[(E)-3-phenylprop-2-enyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727983
(2-amino-2-oxo-1-phenylethyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 42932220
2-(4-fluorophenoxy)ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727481
(2-benzamido-2-oxoethyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727468
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27990157
(4-bromophenyl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8725724
[3-(cyclopropylcarbamoyl)phenyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 87006531
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727451

Frequently Asked Questions

What is the IUPAC name of (2-formylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of (2-formylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 18823370) is (2-formylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for (2-formylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for (2-formylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is O=Cc1ccccc1OC(=O)CCn1c(=O)oc2ccccc21.
What is the InChIKey of (2-formylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is ZQESMOWEONNFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c19-11-12-5-1-3-7-14(12)22-16(20)9-10-18-13-6-2-4-8-15(13)23-17(18)21/h1-8,11H,9-10H2.
What are the key properties of (2-formylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
(2-formylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 311.29 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 18823370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).