4-(4-fluoro-N-methylanilino)-2-(4-methoxycarbonylphenyl)butanoic acid

C19H20FNO4 — CID 155929457

IUPAC4-(4-fluoro-N-methylanilino)-2-(4-methoxycarbonylphenyl)butanoic acid
SMILESCOC(=O)c1ccc(C(CCN(C)c2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C19H20FNO4/c1-21(16-9-7-15(20)8-10-16)12-11-17(18(22)23)13-3-5-14(6-4-13)19(24)25-2/h3-10,17H,11-12H2,1-2H3,(H,22,23)
InChIKeyURSZGFJTWIVBLO-UHFFFAOYSA-N
MW345.37 g/mol
LogP3.31
Rot. Bonds7

About 4-(4-fluoro-N-methylanilino)-2-(4-methoxycarbonylphenyl)butanoic acid

4-(4-fluoro-N-methylanilino)-2-(4-methoxycarbonylphenyl)butanoic acid (PubChem CID 155929457) has the molecular formula C19H20FNO4 and a molecular weight of 345.37 g/mol. Its IUPAC name is 4-(4-fluoro-N-methylanilino)-2-(4-methoxycarbonylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(4-fluoro-N-methylanilino)-2-(4-methoxycarbonylphenyl)butanoic acid
PubChem CID155929457
Molecular FormulaC19H20FNO4
Molecular Weight345.37 g/mol
Exact Mass345.14
IUPAC Name4-(4-fluoro-N-methylanilino)-2-(4-methoxycarbonylphenyl)butanoic acid
SMILESCOC(=O)c1ccc(C(CCN(C)c2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C19H20FNO4/c1-21(16-9-7-15(20)8-10-16)12-11-17(18(22)23)13-3-5-14(6-4-13)19(24)25-2/h3-10,17H,11-12H2,1-2H3,(H,22,23)
InChIKeyURSZGFJTWIVBLO-UHFFFAOYSA-N
XLogP3.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(1R)-1-(4-fluorophenyl)ethyl]benzoate
CID 146166532
methyl 4-[3-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)propanoyl]benzoate
CID 143696037
CID 170307924
CID 170307924
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
2-(4-fluorophenyl)-4-(3-methylbutoxy)butanoic acid
CID 79434045
methyl 4-[2-cyanoethyl(methyl)amino]benzoate
CID 117029429
N',1-bis(4-fluorophenyl)-N'-methylpropane-1,3-diamine
CID 62645224
methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
4-ethoxy-2-(4-fluorophenyl)butanoic acid
CID 79434800
2-methoxy-2-(4-methoxycarbonylphenyl)acetic acid
CID 21261883
methyl 4-[(4-amino-3-oxobutyl)-methylamino]benzoate;hydrochloride
CID 54606147
methyl 4-[(E)-3-[1-(4-fluorophenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate
CID 51267119

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-N-methylanilino)-2-(4-methoxycarbonylphenyl)butanoic acid?
The IUPAC name of 4-(4-fluoro-N-methylanilino)-2-(4-methoxycarbonylphenyl)butanoic acid (CID 155929457) is 4-(4-fluoro-N-methylanilino)-2-(4-methoxycarbonylphenyl)butanoic acid.
What is the SMILES notation for 4-(4-fluoro-N-methylanilino)-2-(4-methoxycarbonylphenyl)butanoic acid?
The canonical SMILES for 4-(4-fluoro-N-methylanilino)-2-(4-methoxycarbonylphenyl)butanoic acid is COC(=O)c1ccc(C(CCN(C)c2ccc(F)cc2)C(=O)O)cc1.
What is the InChIKey of 4-(4-fluoro-N-methylanilino)-2-(4-methoxycarbonylphenyl)butanoic acid?
The InChIKey is URSZGFJTWIVBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4/c1-21(16-9-7-15(20)8-10-16)12-11-17(18(22)23)13-3-5-14(6-4-13)19(24)25-2/h3-10,17H,11-12H2,1-2H3,(H,22,23).
What are the key properties of 4-(4-fluoro-N-methylanilino)-2-(4-methoxycarbonylphenyl)butanoic acid?
4-(4-fluoro-N-methylanilino)-2-(4-methoxycarbonylphenyl)butanoic acid has a molecular weight of 345.37 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-N-methylanilino)-2-(4-methoxycarbonylphenyl)butanoic acid is sourced from PubChem (CID 155929457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).