4-[4-[3-(cyclobutylmethoxy)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid

C22H25F2NO3 — CID 121447566

IUPAC4-[4-[3-(cyclobutylmethoxy)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid
SMILESCN(CCCC(=O)O)c1c(F)cc(-c2cccc(OCC3CCC3)c2)cc1F
InChIInChI=1S/C22H25F2NO3/c1-25(10-4-9-21(26)27)22-19(23)12-17(13-20(22)24)16-7-3-8-18(11-16)28-14-15-5-2-6-15/h3,7-8,11-13,15H,2,4-6,9-10,14H2,1H3,(H,26,27)
InChIKeyWDTXYMSTAIEFAQ-UHFFFAOYSA-N
MW389.44 g/mol
LogP5.11
Rot. Bonds9

About 4-[4-[3-(cyclobutylmethoxy)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid

4-[4-[3-(cyclobutylmethoxy)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid (PubChem CID 121447566) has the molecular formula C22H25F2NO3 and a molecular weight of 389.44 g/mol. Its IUPAC name is 4-[4-[3-(cyclobutylmethoxy)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid.

Molecular Properties

Compound Name4-[4-[3-(cyclobutylmethoxy)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid
PubChem CID121447566
Molecular FormulaC22H25F2NO3
Molecular Weight389.44 g/mol
Exact Mass389.18
IUPAC Name4-[4-[3-(cyclobutylmethoxy)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid
SMILESCN(CCCC(=O)O)c1c(F)cc(-c2cccc(OCC3CCC3)c2)cc1F
InChIInChI=1S/C22H25F2NO3/c1-25(10-4-9-21(26)27)22-19(23)12-17(13-20(22)24)16-7-3-8-18(11-16)28-14-15-5-2-6-15/h3,7-8,11-13,15H,2,4-6,9-10,14H2,1H3,(H,26,27)
InChIKeyWDTXYMSTAIEFAQ-UHFFFAOYSA-N
XLogP5.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.44
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(cyclobutylmethoxy)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid?
The IUPAC name of 4-[4-[3-(cyclobutylmethoxy)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid (CID 121447566) is 4-[4-[3-(cyclobutylmethoxy)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid.
What is the SMILES notation for 4-[4-[3-(cyclobutylmethoxy)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid?
The canonical SMILES for 4-[4-[3-(cyclobutylmethoxy)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid is CN(CCCC(=O)O)c1c(F)cc(-c2cccc(OCC3CCC3)c2)cc1F.
What is the InChIKey of 4-[4-[3-(cyclobutylmethoxy)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid?
The InChIKey is WDTXYMSTAIEFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO3/c1-25(10-4-9-21(26)27)22-19(23)12-17(13-20(22)24)16-7-3-8-18(11-16)28-14-15-5-2-6-15/h3,7-8,11-13,15H,2,4-6,9-10,14H2,1H3,(H,26,27).
What are the key properties of 4-[4-[3-(cyclobutylmethoxy)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid?
4-[4-[3-(cyclobutylmethoxy)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid has a molecular weight of 389.44 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(cyclobutylmethoxy)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid is sourced from PubChem (CID 121447566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).