2-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-5-methylbenzoic acid

C20H15F2NO2 — CID 58415864

IUPAC2-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-5-methylbenzoic acid
SMILESCc1ccc(Cc2ccc(-c3ccc(F)cc3F)nc2)c(C(=O)O)c1
InChIInChI=1S/C20H15F2NO2/c1-12-2-4-14(17(8-12)20(24)25)9-13-3-7-19(23-11-13)16-6-5-15(21)10-18(16)22/h2-8,10-11H,9H2,1H3,(H,24,25)
InChIKeyXUWHZQWFVHNDDN-UHFFFAOYSA-N
MW339.34 g/mol
LogP4.62
Rot. Bonds4

About 2-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-5-methylbenzoic acid

2-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-5-methylbenzoic acid (PubChem CID 58415864) has the molecular formula C20H15F2NO2 and a molecular weight of 339.34 g/mol. Its IUPAC name is 2-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-5-methylbenzoic acid
PubChem CID58415864
Molecular FormulaC20H15F2NO2
Molecular Weight339.34 g/mol
Exact Mass339.11
IUPAC Name2-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-5-methylbenzoic acid
SMILESCc1ccc(Cc2ccc(-c3ccc(F)cc3F)nc2)c(C(=O)O)c1
InChIInChI=1S/C20H15F2NO2/c1-12-2-4-14(17(8-12)20(24)25)9-13-3-7-19(23-11-13)16-6-5-15(21)10-18(16)22/h2-8,10-11H,9H2,1H3,(H,24,25)
InChIKeyXUWHZQWFVHNDDN-UHFFFAOYSA-N
XLogP4.62
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-5-methylbenzoic acid?
The IUPAC name of 2-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-5-methylbenzoic acid (CID 58415864) is 2-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-5-methylbenzoic acid?
The canonical SMILES for 2-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-5-methylbenzoic acid is Cc1ccc(Cc2ccc(-c3ccc(F)cc3F)nc2)c(C(=O)O)c1.
What is the InChIKey of 2-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-5-methylbenzoic acid?
The InChIKey is XUWHZQWFVHNDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2NO2/c1-12-2-4-14(17(8-12)20(24)25)9-13-3-7-19(23-11-13)16-6-5-15(21)10-18(16)22/h2-8,10-11H,9H2,1H3,(H,24,25).
What are the key properties of 2-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-5-methylbenzoic acid?
2-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-5-methylbenzoic acid has a molecular weight of 339.34 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-5-methylbenzoic acid is sourced from PubChem (CID 58415864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).