3-[4-[3-(N-ethyl-4-fluoro-3-methoxyanilino)propyl]-2-fluorophenyl]propanoic acid

C21H25F2NO3 — CID 67532802

IUPAC3-[4-[3-(N-ethyl-4-fluoro-3-methoxyanilino)propyl]-2-fluorophenyl]propanoic acid
SMILESCCN(CCCc1ccc(CCC(=O)O)c(F)c1)c1ccc(F)c(OC)c1
InChIInChI=1S/C21H25F2NO3/c1-3-24(17-9-10-18(22)20(14-17)27-2)12-4-5-15-6-7-16(19(23)13-15)8-11-21(25)26/h6-7,9-10,13-14H,3-5,8,11-12H2,1-2H3,(H,25,26)
InChIKeyODYXGQQDPHXTAQ-UHFFFAOYSA-N
MW377.43 g/mol
LogP4.45
Rot. Bonds10

About 3-[4-[3-(N-ethyl-4-fluoro-3-methoxyanilino)propyl]-2-fluorophenyl]propanoic acid

3-[4-[3-(N-ethyl-4-fluoro-3-methoxyanilino)propyl]-2-fluorophenyl]propanoic acid (PubChem CID 67532802) has the molecular formula C21H25F2NO3 and a molecular weight of 377.43 g/mol. Its IUPAC name is 3-[4-[3-(N-ethyl-4-fluoro-3-methoxyanilino)propyl]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(N-ethyl-4-fluoro-3-methoxyanilino)propyl]-2-fluorophenyl]propanoic acid
PubChem CID67532802
Molecular FormulaC21H25F2NO3
Molecular Weight377.43 g/mol
Exact Mass377.18
IUPAC Name3-[4-[3-(N-ethyl-4-fluoro-3-methoxyanilino)propyl]-2-fluorophenyl]propanoic acid
SMILESCCN(CCCc1ccc(CCC(=O)O)c(F)c1)c1ccc(F)c(OC)c1
InChIInChI=1S/C21H25F2NO3/c1-3-24(17-9-10-18(22)20(14-17)27-2)12-4-5-15-6-7-16(19(23)13-15)8-11-21(25)26/h6-7,9-10,13-14H,3-5,8,11-12H2,1-2H3,(H,25,26)
InChIKeyODYXGQQDPHXTAQ-UHFFFAOYSA-N
XLogP4.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(diethylamino)-2-methoxyphenyl]propanoic acid
CID 82052960
4-(3-chloro-N-ethyl-4-methoxyanilino)butanoic acid
CID 100521803
5-[(4-fluoro-3-methoxybenzoyl)-(3-phenylpropyl)amino]pentanoic acid
CID 131988227
3-(2-fluoro-5-methoxyphenyl)propanoic acid
CID 83402634
3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid
CID 67624266
4-[2-fluoro-4-(methoxymethyl)phenyl]butanoic acid
CID 117325374
3-[3-[3-[2-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]phenyl]propanoic acid
CID 67531566
3-[(4-fluoro-3-methoxybenzoyl)-methylamino]propanoic acid
CID 81283720
3-(4-ethyl-2-methoxyphenyl)propanoic acid
CID 91883544
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270
4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]butanoic acid
CID 110834525
4-[3-(3-fluoro-4-methoxyphenyl)propanoyl-methylamino]butanoic acid
CID 119173051

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(N-ethyl-4-fluoro-3-methoxyanilino)propyl]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[3-(N-ethyl-4-fluoro-3-methoxyanilino)propyl]-2-fluorophenyl]propanoic acid (CID 67532802) is 3-[4-[3-(N-ethyl-4-fluoro-3-methoxyanilino)propyl]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(N-ethyl-4-fluoro-3-methoxyanilino)propyl]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-(N-ethyl-4-fluoro-3-methoxyanilino)propyl]-2-fluorophenyl]propanoic acid is CCN(CCCc1ccc(CCC(=O)O)c(F)c1)c1ccc(F)c(OC)c1.
What is the InChIKey of 3-[4-[3-(N-ethyl-4-fluoro-3-methoxyanilino)propyl]-2-fluorophenyl]propanoic acid?
The InChIKey is ODYXGQQDPHXTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2NO3/c1-3-24(17-9-10-18(22)20(14-17)27-2)12-4-5-15-6-7-16(19(23)13-15)8-11-21(25)26/h6-7,9-10,13-14H,3-5,8,11-12H2,1-2H3,(H,25,26).
What are the key properties of 3-[4-[3-(N-ethyl-4-fluoro-3-methoxyanilino)propyl]-2-fluorophenyl]propanoic acid?
3-[4-[3-(N-ethyl-4-fluoro-3-methoxyanilino)propyl]-2-fluorophenyl]propanoic acid has a molecular weight of 377.43 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(N-ethyl-4-fluoro-3-methoxyanilino)propyl]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 67532802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).