ethyl 2-(N-[2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate

C25H22FN3O4 — CID 2817063

IUPACethyl 2-(N-[2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate
SMILESCCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1ccc(F)cc1
InChIInChI=1S/C25H22FN3O4/c1-3-32-24(31)15-29(20-11-9-19(26)10-12-20)23(30)16-33-25-21(14-27)17(2)13-22(28-25)18-7-5-4-6-8-18/h4-13H,3,15-16H2,1-2H3
InChIKeyNFRYMPMLOGUXQE-UHFFFAOYSA-N
MW447.47 g/mol
LogP4.04
Rot. Bonds8

About ethyl 2-(N-[2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate

ethyl 2-(N-[2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate (PubChem CID 2817063) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is ethyl 2-(N-[2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate
PubChem CID2817063
Molecular FormulaC25H22FN3O4
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC Nameethyl 2-(N-[2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate
SMILESCCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1ccc(F)cc1
InChIInChI=1S/C25H22FN3O4/c1-3-32-24(31)15-29(20-11-9-19(26)10-12-20)23(30)16-33-25-21(14-27)17(2)13-22(28-25)18-7-5-4-6-8-18/h4-13H,3,15-16H2,1-2H3
InChIKeyNFRYMPMLOGUXQE-UHFFFAOYSA-N
XLogP4.04
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-[2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate?
The IUPAC name of ethyl 2-(N-[2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate (CID 2817063) is ethyl 2-(N-[2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate.
What is the SMILES notation for ethyl 2-(N-[2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate?
The canonical SMILES for ethyl 2-(N-[2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate is CCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(N-[2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate?
The InChIKey is NFRYMPMLOGUXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4/c1-3-32-24(31)15-29(20-11-9-19(26)10-12-20)23(30)16-33-25-21(14-27)17(2)13-22(28-25)18-7-5-4-6-8-18/h4-13H,3,15-16H2,1-2H3.
What are the key properties of ethyl 2-(N-[2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate?
ethyl 2-(N-[2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate has a molecular weight of 447.47 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-[2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate is sourced from PubChem (CID 2817063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).