3-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-5-fluoro-N-methylanilino]propanoic acid

C26H34FNO3 — CID 90176922

IUPAC3-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-5-fluoro-N-methylanilino]propanoic acid
SMILESCN(CCC(=O)O)c1cc(F)cc(-c2ccc(OC3CCC(C(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C26H34FNO3/c1-26(2,3)20-7-11-24(12-8-20)31-23-9-5-18(6-10-23)19-15-21(27)17-22(16-19)28(4)14-13-25(29)30/h5-6,9-10,15-17,20,24H,7-8,11-14H2,1-4H3,(H,29,30)
InChIKeyONXBGFLLPXNTAU-UHFFFAOYSA-N
MW427.56 g/mol
LogP6.39
Rot. Bonds7

About 3-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-5-fluoro-N-methylanilino]propanoic acid

3-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-5-fluoro-N-methylanilino]propanoic acid (PubChem CID 90176922) has the molecular formula C26H34FNO3 and a molecular weight of 427.56 g/mol. Its IUPAC name is 3-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-5-fluoro-N-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-5-fluoro-N-methylanilino]propanoic acid
PubChem CID90176922
Molecular FormulaC26H34FNO3
Molecular Weight427.56 g/mol
Exact Mass427.25
IUPAC Name3-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-5-fluoro-N-methylanilino]propanoic acid
SMILESCN(CCC(=O)O)c1cc(F)cc(-c2ccc(OC3CCC(C(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C26H34FNO3/c1-26(2,3)20-7-11-24(12-8-20)31-23-9-5-18(6-10-23)19-15-21(27)17-22(16-19)28(4)14-13-25(29)30/h5-6,9-10,15-17,20,24H,7-8,11-14H2,1-4H3,(H,29,30)
InChIKeyONXBGFLLPXNTAU-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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Related Compounds

3-[3-[3-(4-tert-butylcyclohexyl)oxy-5-fluorophenyl]-N-methylanilino]propanoic acid
CID 90176995
2-[[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid
CID 90182778
3-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-ylamino]propanoic acid
CID 70496663
3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]butanoic acid
CID 51002210
3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoic acid;methyl 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoate
CID 160732976
4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]benzoic acid
CID 90177022
2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]propanoic acid
CID 51002209
3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]cyclobutane-1-carboxylic acid
CID 70498486
3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]hexanoic acid
CID 66926337
4-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 73052786
[1-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]piperidin-4-yl] hydrogen carbonate
CID 122471506
N,N-dimethyl-2-[4-(4-methylphenoxy)piperidin-1-yl]acetamide
CID 167150972

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-5-fluoro-N-methylanilino]propanoic acid?
The IUPAC name of 3-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-5-fluoro-N-methylanilino]propanoic acid (CID 90176922) is 3-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-5-fluoro-N-methylanilino]propanoic acid.
What is the SMILES notation for 3-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-5-fluoro-N-methylanilino]propanoic acid?
The canonical SMILES for 3-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-5-fluoro-N-methylanilino]propanoic acid is CN(CCC(=O)O)c1cc(F)cc(-c2ccc(OC3CCC(C(C)(C)C)CC3)cc2)c1.
What is the InChIKey of 3-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-5-fluoro-N-methylanilino]propanoic acid?
The InChIKey is ONXBGFLLPXNTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FNO3/c1-26(2,3)20-7-11-24(12-8-20)31-23-9-5-18(6-10-23)19-15-21(27)17-22(16-19)28(4)14-13-25(29)30/h5-6,9-10,15-17,20,24H,7-8,11-14H2,1-4H3,(H,29,30).
What are the key properties of 3-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-5-fluoro-N-methylanilino]propanoic acid?
3-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-5-fluoro-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-[4-(4-tert-butylcyclohexyl)oxyphenyl]-5-fluoro-N-methylanilino]propanoic acid is sourced from PubChem (CID 90176922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).