3-[2-[3-(fluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid

C23H21FO3 — CID 52920306

IUPAC3-[2-[3-(fluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid
SMILESCc1cccc(-c2ccc(-c3ccc(O)cc3CCC(=O)O)cc2CF)c1
InChIInChI=1S/C23H21FO3/c1-15-3-2-4-16(11-15)22-8-5-17(12-19(22)14-24)21-9-7-20(25)13-18(21)6-10-23(26)27/h2-5,7-9,11-13,25H,6,10,14H2,1H3,(H,26,27)
InChIKeyAYFAJQQBAYENTG-UHFFFAOYSA-N
MW364.42 g/mol
LogP5.52
Rot. Bonds6

About 3-[2-[3-(fluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid

3-[2-[3-(fluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid (PubChem CID 52920306) has the molecular formula C23H21FO3 and a molecular weight of 364.42 g/mol. Its IUPAC name is 3-[2-[3-(fluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-(fluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid
PubChem CID52920306
Molecular FormulaC23H21FO3
Molecular Weight364.42 g/mol
Exact Mass364.15
IUPAC Name3-[2-[3-(fluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid
SMILESCc1cccc(-c2ccc(-c3ccc(O)cc3CCC(=O)O)cc2CF)c1
InChIInChI=1S/C23H21FO3/c1-15-3-2-4-16(11-15)22-8-5-17(12-19(22)14-24)21-9-7-20(25)13-18(21)6-10-23(26)27/h2-5,7-9,11-13,25H,6,10,14H2,1H3,(H,26,27)
InChIKeyAYFAJQQBAYENTG-UHFFFAOYSA-N
XLogP5.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.42
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(fluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid?
The IUPAC name of 3-[2-[3-(fluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid (CID 52920306) is 3-[2-[3-(fluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid.
What is the SMILES notation for 3-[2-[3-(fluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid?
The canonical SMILES for 3-[2-[3-(fluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid is Cc1cccc(-c2ccc(-c3ccc(O)cc3CCC(=O)O)cc2CF)c1.
What is the InChIKey of 3-[2-[3-(fluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid?
The InChIKey is AYFAJQQBAYENTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FO3/c1-15-3-2-4-16(11-15)22-8-5-17(12-19(22)14-24)21-9-7-20(25)13-18(21)6-10-23(26)27/h2-5,7-9,11-13,25H,6,10,14H2,1H3,(H,26,27).
What are the key properties of 3-[2-[3-(fluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid?
3-[2-[3-(fluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid has a molecular weight of 364.42 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(fluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 52920306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).