2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)butanoic acid

C21H23FN2O4 — CID 54356139

IUPAC2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)butanoic acid
SMILESCCOc1cc(OCC)c(F)c(C(CC)(Nc2ccc(C#N)cc2)C(=O)O)c1
InChIInChI=1S/C21H23FN2O4/c1-4-21(20(25)26,24-15-9-7-14(13-23)8-10-15)17-11-16(27-5-2)12-18(19(17)22)28-6-3/h7-12,24H,4-6H2,1-3H3,(H,25,26)
InChIKeyUJFOCQGONPCMGD-UHFFFAOYSA-N
MW386.42 g/mol
LogP4.30
Rot. Bonds9

About 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)butanoic acid

2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)butanoic acid (PubChem CID 54356139) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)butanoic acid.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)butanoic acid
PubChem CID54356139
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)butanoic acid
SMILESCCOc1cc(OCC)c(F)c(C(CC)(Nc2ccc(C#N)cc2)C(=O)O)c1
InChIInChI=1S/C21H23FN2O4/c1-4-21(20(25)26,24-15-9-7-14(13-23)8-10-15)17-11-16(27-5-2)12-18(19(17)22)28-6-3/h7-12,24H,4-6H2,1-3H3,(H,25,26)
InChIKeyUJFOCQGONPCMGD-UHFFFAOYSA-N
XLogP4.30
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)butanoic acid?
The IUPAC name of 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)butanoic acid (CID 54356139) is 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)butanoic acid.
What is the SMILES notation for 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)butanoic acid?
The canonical SMILES for 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)butanoic acid is CCOc1cc(OCC)c(F)c(C(CC)(Nc2ccc(C#N)cc2)C(=O)O)c1.
What is the InChIKey of 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)butanoic acid?
The InChIKey is UJFOCQGONPCMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-4-21(20(25)26,24-15-9-7-14(13-23)8-10-15)17-11-16(27-5-2)12-18(19(17)22)28-6-3/h7-12,24H,4-6H2,1-3H3,(H,25,26).
What are the key properties of 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)butanoic acid?
2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)butanoic acid has a molecular weight of 386.42 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)butanoic acid is sourced from PubChem (CID 54356139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).