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

C23H20F2O3 — CID 52920435

IUPAC3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid
SMILESCc1cccc(-c2ccc(-c3ccc(O)cc3CCC(=O)O)cc2C(F)F)c1
InChIInChI=1S/C23H20F2O3/c1-14-3-2-4-15(11-14)20-8-5-17(13-21(20)23(24)25)19-9-7-18(26)12-16(19)6-10-22(27)28/h2-5,7-9,11-13,23,26H,6,10H2,1H3,(H,27,28)
InChIKeyZQCGZHYZXZVTRL-UHFFFAOYSA-N
MW382.41 g/mol
LogP5.99
Rot. Bonds6

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

3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid (PubChem CID 52920435) has the molecular formula C23H20F2O3 and a molecular weight of 382.41 g/mol. Its IUPAC name is 3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid
PubChem CID52920435
Molecular FormulaC23H20F2O3
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid
SMILESCc1cccc(-c2ccc(-c3ccc(O)cc3CCC(=O)O)cc2C(F)F)c1
InChIInChI=1S/C23H20F2O3/c1-14-3-2-4-15(11-14)20-8-5-17(13-21(20)23(24)25)19-9-7-18(26)12-16(19)6-10-22(27)28/h2-5,7-9,11-13,23,26H,6,10H2,1H3,(H,27,28)
InChIKeyZQCGZHYZXZVTRL-UHFFFAOYSA-N
XLogP5.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.41
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid?
The IUPAC name of 3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid (CID 52920435) is 3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid.
What is the SMILES notation for 3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid?
The canonical SMILES for 3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid is Cc1cccc(-c2ccc(-c3ccc(O)cc3CCC(=O)O)cc2C(F)F)c1.
What is the InChIKey of 3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid?
The InChIKey is ZQCGZHYZXZVTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2O3/c1-14-3-2-4-15(11-14)20-8-5-17(13-21(20)23(24)25)19-9-7-18(26)12-16(19)6-10-22(27)28/h2-5,7-9,11-13,23,26H,6,10H2,1H3,(H,27,28).
What are the key properties of 3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid?
3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid has a molecular weight of 382.41 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 52920435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).