3-[3-[3-(4-tert-butylcyclohexyl)oxy-5-fluorophenyl]-N-methylanilino]propanoic acid

C26H34FNO3 — CID 90176995

IUPAC3-[3-[3-(4-tert-butylcyclohexyl)oxy-5-fluorophenyl]-N-methylanilino]propanoic acid
SMILESCN(CCC(=O)O)c1cccc(-c2cc(F)cc(OC3CCC(C(C)(C)C)CC3)c2)c1
InChIInChI=1S/C26H34FNO3/c1-26(2,3)20-8-10-23(11-9-20)31-24-16-19(14-21(27)17-24)18-6-5-7-22(15-18)28(4)13-12-25(29)30/h5-7,14-17,20,23H,8-13H2,1-4H3,(H,29,30)
InChIKeyKQKWCGRLBHFUJT-UHFFFAOYSA-N
MW427.56 g/mol
LogP6.39
Rot. Bonds7

About 3-[3-[3-(4-tert-butylcyclohexyl)oxy-5-fluorophenyl]-N-methylanilino]propanoic acid

3-[3-[3-(4-tert-butylcyclohexyl)oxy-5-fluorophenyl]-N-methylanilino]propanoic acid (PubChem CID 90176995) has the molecular formula C26H34FNO3 and a molecular weight of 427.56 g/mol. Its IUPAC name is 3-[3-[3-(4-tert-butylcyclohexyl)oxy-5-fluorophenyl]-N-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-(4-tert-butylcyclohexyl)oxy-5-fluorophenyl]-N-methylanilino]propanoic acid
PubChem CID90176995
Molecular FormulaC26H34FNO3
Molecular Weight427.56 g/mol
Exact Mass427.25
IUPAC Name3-[3-[3-(4-tert-butylcyclohexyl)oxy-5-fluorophenyl]-N-methylanilino]propanoic acid
SMILESCN(CCC(=O)O)c1cccc(-c2cc(F)cc(OC3CCC(C(C)(C)C)CC3)c2)c1
InChIInChI=1S/C26H34FNO3/c1-26(2,3)20-8-10-23(11-9-20)31-24-16-19(14-21(27)17-24)18-6-5-7-22(15-18)28(4)13-12-25(29)30/h5-7,14-17,20,23H,8-13H2,1-4H3,(H,29,30)
InChIKeyKQKWCGRLBHFUJT-UHFFFAOYSA-N
XLogP6.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.56
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4-tert-butylcyclohexyl)oxy-5-fluorophenyl]-N-methylanilino]propanoic acid?
The IUPAC name of 3-[3-[3-(4-tert-butylcyclohexyl)oxy-5-fluorophenyl]-N-methylanilino]propanoic acid (CID 90176995) is 3-[3-[3-(4-tert-butylcyclohexyl)oxy-5-fluorophenyl]-N-methylanilino]propanoic acid.
What is the SMILES notation for 3-[3-[3-(4-tert-butylcyclohexyl)oxy-5-fluorophenyl]-N-methylanilino]propanoic acid?
The canonical SMILES for 3-[3-[3-(4-tert-butylcyclohexyl)oxy-5-fluorophenyl]-N-methylanilino]propanoic acid is CN(CCC(=O)O)c1cccc(-c2cc(F)cc(OC3CCC(C(C)(C)C)CC3)c2)c1.
What is the InChIKey of 3-[3-[3-(4-tert-butylcyclohexyl)oxy-5-fluorophenyl]-N-methylanilino]propanoic acid?
The InChIKey is KQKWCGRLBHFUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FNO3/c1-26(2,3)20-8-10-23(11-9-20)31-24-16-19(14-21(27)17-24)18-6-5-7-22(15-18)28(4)13-12-25(29)30/h5-7,14-17,20,23H,8-13H2,1-4H3,(H,29,30).
What are the key properties of 3-[3-[3-(4-tert-butylcyclohexyl)oxy-5-fluorophenyl]-N-methylanilino]propanoic acid?
3-[3-[3-(4-tert-butylcyclohexyl)oxy-5-fluorophenyl]-N-methylanilino]propanoic acid has a molecular weight of 427.56 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(4-tert-butylcyclohexyl)oxy-5-fluorophenyl]-N-methylanilino]propanoic acid is sourced from PubChem (CID 90176995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).