2-[N-[2-(4-fluorophenoxy)-2-methylpropanoyl]-4-[4-(methoxymethyl)phenyl]anilino]butanoic acid

C28H30FNO5 — CID 174226898

IUPAC2-[N-[2-(4-fluorophenoxy)-2-methylpropanoyl]-4-[4-(methoxymethyl)phenyl]anilino]butanoic acid
SMILESCCC(C(=O)O)N(C(=O)C(C)(C)Oc1ccc(F)cc1)c1ccc(-c2ccc(COC)cc2)cc1
InChIInChI=1S/C28H30FNO5/c1-5-25(26(31)32)30(27(33)28(2,3)35-24-16-12-22(29)13-17-24)23-14-10-21(11-15-23)20-8-6-19(7-9-20)18-34-4/h6-17,25H,5,18H2,1-4H3,(H,31,32)
InChIKeyANQLLULDUUAMBY-UHFFFAOYSA-N
MW479.55 g/mol
LogP5.69
Rot. Bonds10

About 2-[N-[2-(4-fluorophenoxy)-2-methylpropanoyl]-4-[4-(methoxymethyl)phenyl]anilino]butanoic acid

2-[N-[2-(4-fluorophenoxy)-2-methylpropanoyl]-4-[4-(methoxymethyl)phenyl]anilino]butanoic acid (PubChem CID 174226898) has the molecular formula C28H30FNO5 and a molecular weight of 479.55 g/mol. Its IUPAC name is 2-[N-[2-(4-fluorophenoxy)-2-methylpropanoyl]-4-[4-(methoxymethyl)phenyl]anilino]butanoic acid.

Molecular Properties

Compound Name2-[N-[2-(4-fluorophenoxy)-2-methylpropanoyl]-4-[4-(methoxymethyl)phenyl]anilino]butanoic acid
PubChem CID174226898
Molecular FormulaC28H30FNO5
Molecular Weight479.55 g/mol
Exact Mass479.21
IUPAC Name2-[N-[2-(4-fluorophenoxy)-2-methylpropanoyl]-4-[4-(methoxymethyl)phenyl]anilino]butanoic acid
SMILESCCC(C(=O)O)N(C(=O)C(C)(C)Oc1ccc(F)cc1)c1ccc(-c2ccc(COC)cc2)cc1
InChIInChI=1S/C28H30FNO5/c1-5-25(26(31)32)30(27(33)28(2,3)35-24-16-12-22(29)13-17-24)23-14-10-21(11-15-23)20-8-6-19(7-9-20)18-34-4/h6-17,25H,5,18H2,1-4H3,(H,31,32)
InChIKeyANQLLULDUUAMBY-UHFFFAOYSA-N
XLogP5.69
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclopropylmethyl)-2-(4-fluorophenoxy)-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-methylpropanamide
CID 164531775
N-(2-cyanoethyl)-2-(4-fluorophenoxy)-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-methylpropanamide
CID 164531898
N-[4-[2-fluoro-4-(methoxymethyl)phenyl]phenyl]-2-(4-fluorophenoxy)-N,2-dimethylpropanamide
CID 164531894
N-ethyl-2-(4-fluorophenoxy)-N,2-dimethylpropanamide
CID 86927380
N-cyclopropyl-2-(4-fluorophenoxy)-N-[(4-fluorophenyl)methyl]-2-methylpropanamide
CID 78813870
2-(4-fluorophenoxy)-2-methyl-N,N-bis(prop-2-enyl)propanamide
CID 78800718
2-[4-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethyl]phenoxy]-2-methylpropanoic acid
CID 24754074
2-(N-amino-4-fluoroanilino)butanoic acid;hydrochloride
CID 67361117
2-(4-fluorophenoxy)-N-(2-hydroxyethyl)-2-methyl-N-propylpropanamide
CID 60656685
2-(4-fluorophenoxy)-N-[[3-(methoxymethyl)phenyl]methyl]-2-methylpropanamide
CID 86990942
N-benzyl-N-cyclopropyl-2-(4-fluorophenoxy)-2-methylpropanamide
CID 78845257
N-[4-(4-ethoxyphenyl)phenyl]-2-(4-fluorophenoxy)-2-methylpropanamide
CID 164531783

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(4-fluorophenoxy)-2-methylpropanoyl]-4-[4-(methoxymethyl)phenyl]anilino]butanoic acid?
The IUPAC name of 2-[N-[2-(4-fluorophenoxy)-2-methylpropanoyl]-4-[4-(methoxymethyl)phenyl]anilino]butanoic acid (CID 174226898) is 2-[N-[2-(4-fluorophenoxy)-2-methylpropanoyl]-4-[4-(methoxymethyl)phenyl]anilino]butanoic acid.
What is the SMILES notation for 2-[N-[2-(4-fluorophenoxy)-2-methylpropanoyl]-4-[4-(methoxymethyl)phenyl]anilino]butanoic acid?
The canonical SMILES for 2-[N-[2-(4-fluorophenoxy)-2-methylpropanoyl]-4-[4-(methoxymethyl)phenyl]anilino]butanoic acid is CCC(C(=O)O)N(C(=O)C(C)(C)Oc1ccc(F)cc1)c1ccc(-c2ccc(COC)cc2)cc1.
What is the InChIKey of 2-[N-[2-(4-fluorophenoxy)-2-methylpropanoyl]-4-[4-(methoxymethyl)phenyl]anilino]butanoic acid?
The InChIKey is ANQLLULDUUAMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO5/c1-5-25(26(31)32)30(27(33)28(2,3)35-24-16-12-22(29)13-17-24)23-14-10-21(11-15-23)20-8-6-19(7-9-20)18-34-4/h6-17,25H,5,18H2,1-4H3,(H,31,32).
What are the key properties of 2-[N-[2-(4-fluorophenoxy)-2-methylpropanoyl]-4-[4-(methoxymethyl)phenyl]anilino]butanoic acid?
2-[N-[2-(4-fluorophenoxy)-2-methylpropanoyl]-4-[4-(methoxymethyl)phenyl]anilino]butanoic acid has a molecular weight of 479.55 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(4-fluorophenoxy)-2-methylpropanoyl]-4-[4-(methoxymethyl)phenyl]anilino]butanoic acid is sourced from PubChem (CID 174226898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).