4-[4-[5-(cyclobutylmethoxy)-2-methylphenyl]-2,6-difluoro-N-methylanilino]butanoic acid

C23H27F2NO3 — CID 121447139

IUPAC4-[4-[5-(cyclobutylmethoxy)-2-methylphenyl]-2,6-difluoro-N-methylanilino]butanoic acid
SMILESCc1ccc(OCC2CCC2)cc1-c1cc(F)c(N(C)CCCC(=O)O)c(F)c1
InChIInChI=1S/C23H27F2NO3/c1-15-8-9-18(29-14-16-5-3-6-16)13-19(15)17-11-20(24)23(21(25)12-17)26(2)10-4-7-22(27)28/h8-9,11-13,16H,3-7,10,14H2,1-2H3,(H,27,28)
InChIKeyWYGXGFMARXQJFE-UHFFFAOYSA-N
MW403.47 g/mol
LogP5.42
Rot. Bonds9

About 4-[4-[5-(cyclobutylmethoxy)-2-methylphenyl]-2,6-difluoro-N-methylanilino]butanoic acid

4-[4-[5-(cyclobutylmethoxy)-2-methylphenyl]-2,6-difluoro-N-methylanilino]butanoic acid (PubChem CID 121447139) has the molecular formula C23H27F2NO3 and a molecular weight of 403.47 g/mol. Its IUPAC name is 4-[4-[5-(cyclobutylmethoxy)-2-methylphenyl]-2,6-difluoro-N-methylanilino]butanoic acid.

Molecular Properties

Compound Name4-[4-[5-(cyclobutylmethoxy)-2-methylphenyl]-2,6-difluoro-N-methylanilino]butanoic acid
PubChem CID121447139
Molecular FormulaC23H27F2NO3
Molecular Weight403.47 g/mol
Exact Mass403.20
IUPAC Name4-[4-[5-(cyclobutylmethoxy)-2-methylphenyl]-2,6-difluoro-N-methylanilino]butanoic acid
SMILESCc1ccc(OCC2CCC2)cc1-c1cc(F)c(N(C)CCCC(=O)O)c(F)c1
InChIInChI=1S/C23H27F2NO3/c1-15-8-9-18(29-14-16-5-3-6-16)13-19(15)17-11-20(24)23(21(25)12-17)26(2)10-4-7-22(27)28/h8-9,11-13,16H,3-7,10,14H2,1-2H3,(H,27,28)
InChIKeyWYGXGFMARXQJFE-UHFFFAOYSA-N
XLogP5.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.47
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(cyclobutylmethoxy)-2-methylphenyl]-2,6-difluoro-N-methylanilino]butanoic acid?
The IUPAC name of 4-[4-[5-(cyclobutylmethoxy)-2-methylphenyl]-2,6-difluoro-N-methylanilino]butanoic acid (CID 121447139) is 4-[4-[5-(cyclobutylmethoxy)-2-methylphenyl]-2,6-difluoro-N-methylanilino]butanoic acid.
What is the SMILES notation for 4-[4-[5-(cyclobutylmethoxy)-2-methylphenyl]-2,6-difluoro-N-methylanilino]butanoic acid?
The canonical SMILES for 4-[4-[5-(cyclobutylmethoxy)-2-methylphenyl]-2,6-difluoro-N-methylanilino]butanoic acid is Cc1ccc(OCC2CCC2)cc1-c1cc(F)c(N(C)CCCC(=O)O)c(F)c1.
What is the InChIKey of 4-[4-[5-(cyclobutylmethoxy)-2-methylphenyl]-2,6-difluoro-N-methylanilino]butanoic acid?
The InChIKey is WYGXGFMARXQJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2NO3/c1-15-8-9-18(29-14-16-5-3-6-16)13-19(15)17-11-20(24)23(21(25)12-17)26(2)10-4-7-22(27)28/h8-9,11-13,16H,3-7,10,14H2,1-2H3,(H,27,28).
What are the key properties of 4-[4-[5-(cyclobutylmethoxy)-2-methylphenyl]-2,6-difluoro-N-methylanilino]butanoic acid?
4-[4-[5-(cyclobutylmethoxy)-2-methylphenyl]-2,6-difluoro-N-methylanilino]butanoic acid has a molecular weight of 403.47 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(cyclobutylmethoxy)-2-methylphenyl]-2,6-difluoro-N-methylanilino]butanoic acid is sourced from PubChem (CID 121447139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).