5-fluoro-2-[4-[3-(4-methoxyphenyl)propyl]anilino]benzoic acid

C23H22FNO3 — CID 44571288

IUPAC5-fluoro-2-[4-[3-(4-methoxyphenyl)propyl]anilino]benzoic acid
SMILESCOc1ccc(CCCc2ccc(Nc3ccc(F)cc3C(=O)O)cc2)cc1
InChIInChI=1S/C23H22FNO3/c1-28-20-12-7-17(8-13-20)4-2-3-16-5-10-19(11-6-16)25-22-14-9-18(24)15-21(22)23(26)27/h5-15,25H,2-4H2,1H3,(H,26,27)
InChIKeyYGGUSGWSCDHZED-UHFFFAOYSA-N
MW379.43 g/mol
LogP5.45
Rot. Bonds8

About 5-fluoro-2-[4-[3-(4-methoxyphenyl)propyl]anilino]benzoic acid

5-fluoro-2-[4-[3-(4-methoxyphenyl)propyl]anilino]benzoic acid (PubChem CID 44571288) has the molecular formula C23H22FNO3 and a molecular weight of 379.43 g/mol. Its IUPAC name is 5-fluoro-2-[4-[3-(4-methoxyphenyl)propyl]anilino]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[4-[3-(4-methoxyphenyl)propyl]anilino]benzoic acid
PubChem CID44571288
Molecular FormulaC23H22FNO3
Molecular Weight379.43 g/mol
Exact Mass379.16
IUPAC Name5-fluoro-2-[4-[3-(4-methoxyphenyl)propyl]anilino]benzoic acid
SMILESCOc1ccc(CCCc2ccc(Nc3ccc(F)cc3C(=O)O)cc2)cc1
InChIInChI=1S/C23H22FNO3/c1-28-20-12-7-17(8-13-20)4-2-3-16-5-10-19(11-6-16)25-22-14-9-18(24)15-21(22)23(26)27/h5-15,25H,2-4H2,1H3,(H,26,27)
InChIKeyYGGUSGWSCDHZED-UHFFFAOYSA-N
XLogP5.45
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.43
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[3-(4-methoxyphenyl)propyl]anilino]benzoic acid?
The IUPAC name of 5-fluoro-2-[4-[3-(4-methoxyphenyl)propyl]anilino]benzoic acid (CID 44571288) is 5-fluoro-2-[4-[3-(4-methoxyphenyl)propyl]anilino]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[4-[3-(4-methoxyphenyl)propyl]anilino]benzoic acid?
The canonical SMILES for 5-fluoro-2-[4-[3-(4-methoxyphenyl)propyl]anilino]benzoic acid is COc1ccc(CCCc2ccc(Nc3ccc(F)cc3C(=O)O)cc2)cc1.
What is the InChIKey of 5-fluoro-2-[4-[3-(4-methoxyphenyl)propyl]anilino]benzoic acid?
The InChIKey is YGGUSGWSCDHZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO3/c1-28-20-12-7-17(8-13-20)4-2-3-16-5-10-19(11-6-16)25-22-14-9-18(24)15-21(22)23(26)27/h5-15,25H,2-4H2,1H3,(H,26,27).
What are the key properties of 5-fluoro-2-[4-[3-(4-methoxyphenyl)propyl]anilino]benzoic acid?
5-fluoro-2-[4-[3-(4-methoxyphenyl)propyl]anilino]benzoic acid has a molecular weight of 379.43 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[3-(4-methoxyphenyl)propyl]anilino]benzoic acid is sourced from PubChem (CID 44571288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).