[2-(4-fluorophenyl)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

C19H13FN2O4 — CID 8782455

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H13FN2O4/c1-12-17(15(10-21)18(26-12)22-8-2-3-9-22)19(24)25-11-16(23)13-4-6-14(20)7-5-13/h2-9H,11H2,1H3
InChIKeyMFBYOLZLODDGBZ-UHFFFAOYSA-N
MW352.32 g/mol
LogP3.43
Rot. Bonds5

About [2-(4-fluorophenyl)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

[2-(4-fluorophenyl)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (PubChem CID 8782455) has the molecular formula C19H13FN2O4 and a molecular weight of 352.32 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
PubChem CID8782455
Molecular FormulaC19H13FN2O4
Molecular Weight352.32 g/mol
Exact Mass352.09
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H13FN2O4/c1-12-17(15(10-21)18(26-12)22-8-2-3-9-22)19(24)25-11-16(23)13-4-6-14(20)7-5-13/h2-9H,11H2,1H3
InChIKeyMFBYOLZLODDGBZ-UHFFFAOYSA-N
XLogP3.43
TPSA85.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (CID 8782455) is [2-(4-fluorophenyl)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The InChIKey is MFBYOLZLODDGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O4/c1-12-17(15(10-21)18(26-12)22-8-2-3-9-22)19(24)25-11-16(23)13-4-6-14(20)7-5-13/h2-9H,11H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
[2-(4-fluorophenyl)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate has a molecular weight of 352.32 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is sourced from PubChem (CID 8782455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).