[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

C17H14N2O4 — CID 7291178

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2)c1C(=O)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C17H14N2O4/c1-11-15(16(19-23-11)12-6-3-2-4-7-12)17(21)22-10-14(20)13-8-5-9-18-13/h2-9,18H,10H2,1H3
InChIKeyPYUMABYQIWAVCE-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.02
Rot. Bonds5

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (PubChem CID 7291178) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
PubChem CID7291178
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2)c1C(=O)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C17H14N2O4/c1-11-15(16(19-23-11)12-6-3-2-4-7-12)17(21)22-10-14(20)13-8-5-9-18-13/h2-9,18H,10H2,1H3
InChIKeyPYUMABYQIWAVCE-UHFFFAOYSA-N
XLogP3.02
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (CID 7291178) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The InChIKey is PYUMABYQIWAVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-11-15(16(19-23-11)12-6-3-2-4-7-12)17(21)22-10-14(20)13-8-5-9-18-13/h2-9,18H,10H2,1H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate has a molecular weight of 310.31 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 7291178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).