(5-phenyl-1,3-oxazol-2-yl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

C21H15N3O4 — CID 8782742

IUPAC(5-phenyl-1,3-oxazol-2-yl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)OCc1ncc(-c2ccccc2)o1
InChIInChI=1S/C21H15N3O4/c1-14-19(16(11-22)20(27-14)24-9-5-6-10-24)21(25)26-13-18-23-12-17(28-18)15-7-3-2-4-8-15/h2-10,12H,13H2,1H3
InChIKeyMLNBRNMELVFGDH-UHFFFAOYSA-N
MW373.37 g/mol
LogP4.26
Rot. Bonds5

About (5-phenyl-1,3-oxazol-2-yl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

(5-phenyl-1,3-oxazol-2-yl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (PubChem CID 8782742) has the molecular formula C21H15N3O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is (5-phenyl-1,3-oxazol-2-yl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.

Molecular Properties

Compound Name(5-phenyl-1,3-oxazol-2-yl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
PubChem CID8782742
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC Name(5-phenyl-1,3-oxazol-2-yl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)OCc1ncc(-c2ccccc2)o1
InChIInChI=1S/C21H15N3O4/c1-14-19(16(11-22)20(27-14)24-9-5-6-10-24)21(25)26-13-18-23-12-17(28-18)15-7-3-2-4-8-15/h2-10,12H,13H2,1H3
InChIKeyMLNBRNMELVFGDH-UHFFFAOYSA-N
XLogP4.26
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

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Related Compounds

(2-ethoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782766
(3-chlorophenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782450
(5-phenyl-1,3-oxazol-2-yl)methyl 2-methylfuran-3-carboxylate
CID 8968981
(5-phenyl-1,3-oxazol-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 8861226
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782520
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782844
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 46822486
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 27563027
[2-(cyclopentylamino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782522
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 24523807
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782588
[2-(3-acetamidoanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782601

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (CID 8782742) is (5-phenyl-1,3-oxazol-2-yl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.
What is the SMILES notation for (5-phenyl-1,3-oxazol-2-yl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The canonical SMILES for (5-phenyl-1,3-oxazol-2-yl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCc1ncc(-c2ccccc2)o1.
What is the InChIKey of (5-phenyl-1,3-oxazol-2-yl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The InChIKey is MLNBRNMELVFGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4/c1-14-19(16(11-22)20(27-14)24-9-5-6-10-24)21(25)26-13-18-23-12-17(28-18)15-7-3-2-4-8-15/h2-10,12H,13H2,1H3.
What are the key properties of (5-phenyl-1,3-oxazol-2-yl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
(5-phenyl-1,3-oxazol-2-yl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate has a molecular weight of 373.37 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3-oxazol-2-yl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is sourced from PubChem (CID 8782742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).