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[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate

C23H19FN2O5 — CID 31958823

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1ccc(COc2ccc(F)cc2)o1)c1ccccc1
InChIInChI=1S/C23H19FN2O5/c24-17-7-9-19(10-8-17)29-15-20-11-12-21(31-20)23(28)30-16-22(27)26(14-4-13-25)18-5-2-1-3-6-18/h1-3,5-12H,4,14-16H2
InChIKeyOOWRQGZGGPLZLD-UHFFFAOYSA-N
MW422.41 g/mol
LogP4.10
Rot. Bonds9

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate (PubChem CID 31958823) has the molecular formula C23H19FN2O5 and a molecular weight of 422.41 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
PubChem CID31958823
Molecular FormulaC23H19FN2O5
Molecular Weight422.41 g/mol
Exact Mass422.13
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1ccc(COc2ccc(F)cc2)o1)c1ccccc1
InChIInChI=1S/C23H19FN2O5/c24-17-7-9-19(10-8-17)29-15-20-11-12-21(31-20)23(28)30-16-22(27)26(14-4-13-25)18-5-2-1-3-6-18/h1-3,5-12H,4,14-16H2
InChIKeyOOWRQGZGGPLZLD-UHFFFAOYSA-N
XLogP4.10
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate (CID 31958823) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate is N#CCCN(C(=O)COC(=O)c1ccc(COc2ccc(F)cc2)o1)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The InChIKey is OOWRQGZGGPLZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O5/c24-17-7-9-19(10-8-17)29-15-20-11-12-21(31-20)23(28)30-16-22(27)26(14-4-13-25)18-5-2-1-3-6-18/h1-3,5-12H,4,14-16H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate has a molecular weight of 422.41 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate is sourced from PubChem (CID 31958823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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