3-[2-(difluoromethyl)-3-methoxy-6-(4-pyridin-3-ylphenyl)phenyl]propanoic acid

C22H19F2NO3 — CID 67174122

IUPAC3-[2-(difluoromethyl)-3-methoxy-6-(4-pyridin-3-ylphenyl)phenyl]propanoic acid
SMILESCOc1ccc(-c2ccc(-c3cccnc3)cc2)c(CCC(=O)O)c1C(F)F
InChIInChI=1S/C22H19F2NO3/c1-28-19-10-8-17(18(9-11-20(26)27)21(19)22(23)24)15-6-4-14(5-7-15)16-3-2-12-25-13-16/h2-8,10,12-13,22H,9,11H2,1H3,(H,26,27)
InChIKeyNPQWTLNKVBEPBB-UHFFFAOYSA-N
MW383.39 g/mol
LogP5.38
Rot. Bonds7

About 3-[2-(difluoromethyl)-3-methoxy-6-(4-pyridin-3-ylphenyl)phenyl]propanoic acid

3-[2-(difluoromethyl)-3-methoxy-6-(4-pyridin-3-ylphenyl)phenyl]propanoic acid (PubChem CID 67174122) has the molecular formula C22H19F2NO3 and a molecular weight of 383.39 g/mol. Its IUPAC name is 3-[2-(difluoromethyl)-3-methoxy-6-(4-pyridin-3-ylphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(difluoromethyl)-3-methoxy-6-(4-pyridin-3-ylphenyl)phenyl]propanoic acid
PubChem CID67174122
Molecular FormulaC22H19F2NO3
Molecular Weight383.39 g/mol
Exact Mass383.13
IUPAC Name3-[2-(difluoromethyl)-3-methoxy-6-(4-pyridin-3-ylphenyl)phenyl]propanoic acid
SMILESCOc1ccc(-c2ccc(-c3cccnc3)cc2)c(CCC(=O)O)c1C(F)F
InChIInChI=1S/C22H19F2NO3/c1-28-19-10-8-17(18(9-11-20(26)27)21(19)22(23)24)15-6-4-14(5-7-15)16-3-2-12-25-13-16/h2-8,10,12-13,22H,9,11H2,1H3,(H,26,27)
InChIKeyNPQWTLNKVBEPBB-UHFFFAOYSA-N
XLogP5.38
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.39
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethyl)-3-methoxy-6-(4-pyridin-3-ylphenyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-(difluoromethyl)-3-methoxy-6-(4-pyridin-3-ylphenyl)phenyl]propanoic acid (CID 67174122) is 3-[2-(difluoromethyl)-3-methoxy-6-(4-pyridin-3-ylphenyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(difluoromethyl)-3-methoxy-6-(4-pyridin-3-ylphenyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(difluoromethyl)-3-methoxy-6-(4-pyridin-3-ylphenyl)phenyl]propanoic acid is COc1ccc(-c2ccc(-c3cccnc3)cc2)c(CCC(=O)O)c1C(F)F.
What is the InChIKey of 3-[2-(difluoromethyl)-3-methoxy-6-(4-pyridin-3-ylphenyl)phenyl]propanoic acid?
The InChIKey is NPQWTLNKVBEPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO3/c1-28-19-10-8-17(18(9-11-20(26)27)21(19)22(23)24)15-6-4-14(5-7-15)16-3-2-12-25-13-16/h2-8,10,12-13,22H,9,11H2,1H3,(H,26,27).
What are the key properties of 3-[2-(difluoromethyl)-3-methoxy-6-(4-pyridin-3-ylphenyl)phenyl]propanoic acid?
3-[2-(difluoromethyl)-3-methoxy-6-(4-pyridin-3-ylphenyl)phenyl]propanoic acid has a molecular weight of 383.39 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethyl)-3-methoxy-6-(4-pyridin-3-ylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 67174122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).