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

C21H17FN2O4 — CID 8782452

IUPAC[4-(4-fluorophenyl)-4-oxobutyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)OCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H17FN2O4/c1-14-19(17(13-23)20(28-14)24-10-2-3-11-24)21(26)27-12-4-5-18(25)15-6-8-16(22)9-7-15/h2-3,6-11H,4-5,12H2,1H3
InChIKeyCYUCSCRQIKJQNI-UHFFFAOYSA-N
MW380.38 g/mol
LogP4.21
Rot. Bonds7

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

[4-(4-fluorophenyl)-4-oxobutyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (PubChem CID 8782452) has the molecular formula C21H17FN2O4 and a molecular weight of 380.38 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-4-oxobutyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-4-oxobutyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
PubChem CID8782452
Molecular FormulaC21H17FN2O4
Molecular Weight380.38 g/mol
Exact Mass380.12
IUPAC Name[4-(4-fluorophenyl)-4-oxobutyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)OCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H17FN2O4/c1-14-19(17(13-23)20(28-14)24-10-2-3-11-24)21(26)27-12-4-5-18(25)15-6-8-16(22)9-7-15/h2-3,6-11H,4-5,12H2,1H3
InChIKeyCYUCSCRQIKJQNI-UHFFFAOYSA-N
XLogP4.21
TPSA85.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (CID 8782452) is [4-(4-fluorophenyl)-4-oxobutyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.
What is the SMILES notation for [4-(4-fluorophenyl)-4-oxobutyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The canonical SMILES for [4-(4-fluorophenyl)-4-oxobutyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCCCC(=O)c1ccc(F)cc1.
What is the InChIKey of [4-(4-fluorophenyl)-4-oxobutyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The InChIKey is CYUCSCRQIKJQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4/c1-14-19(17(13-23)20(28-14)24-10-2-3-11-24)21(26)27-12-4-5-18(25)15-6-8-16(22)9-7-15/h2-3,6-11H,4-5,12H2,1H3.
What are the key properties of [4-(4-fluorophenyl)-4-oxobutyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
[4-(4-fluorophenyl)-4-oxobutyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate has a molecular weight of 380.38 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-4-oxobutyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is sourced from PubChem (CID 8782452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).