[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate

C19H17ClN2O4 — CID 4788313

IUPAC[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)no1
InChIInChI=1S/C19H17ClN2O4/c1-11-8-16(13(3)22(11)15-6-4-14(20)5-7-15)18(23)10-25-19(24)17-9-12(2)26-21-17/h4-9H,10H2,1-3H3
InChIKeyPMHIDQMDTVBLCJ-UHFFFAOYSA-N
MW372.81 g/mol
LogP4.08
Rot. Bonds5

About [2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate

[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate (PubChem CID 4788313) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is [2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate
PubChem CID4788313
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Name[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)no1
InChIInChI=1S/C19H17ClN2O4/c1-11-8-16(13(3)22(11)15-6-4-14(20)5-7-15)18(23)10-25-19(24)17-9-12(2)26-21-17/h4-9H,10H2,1-3H3
InChIKeyPMHIDQMDTVBLCJ-UHFFFAOYSA-N
XLogP4.08
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate?
The IUPAC name of [2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate (CID 4788313) is [2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for [2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for [2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate is Cc1cc(C(=O)OCC(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)no1.
What is the InChIKey of [2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate?
The InChIKey is PMHIDQMDTVBLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-11-8-16(13(3)22(11)15-6-4-14(20)5-7-15)18(23)10-25-19(24)17-9-12(2)26-21-17/h4-9H,10H2,1-3H3.
What are the key properties of [2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate?
[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate has a molecular weight of 372.81 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 4788313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).