ethane;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid

C19H17FN2O2 — CID 143218295

IUPACethane;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid
SMILESCC.O=C(O)c1ccc(-c2nccc(-c3ccccc3F)n2)cc1
InChIInChI=1S/C17H11FN2O2.C2H6/c18-14-4-2-1-3-13(14)15-9-10-19-16(20-15)11-5-7-12(8-6-11)17(21)22;1-2/h1-10H,(H,21,22);1-2H3
InChIKeyZYGIWMICADFQMG-UHFFFAOYSA-N
MW324.36 g/mol
LogP4.67
Rot. Bonds3

About ethane;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid

ethane;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid (PubChem CID 143218295) has the molecular formula C19H17FN2O2 and a molecular weight of 324.36 g/mol. Its IUPAC name is ethane;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid.

Molecular Properties

Compound Nameethane;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid
PubChem CID143218295
Molecular FormulaC19H17FN2O2
Molecular Weight324.36 g/mol
Exact Mass324.13
IUPAC Nameethane;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid
SMILESCC.O=C(O)c1ccc(-c2nccc(-c3ccccc3F)n2)cc1
InChIInChI=1S/C17H11FN2O2.C2H6/c18-14-4-2-1-3-13(14)15-9-10-19-16(20-15)11-5-7-12(8-6-11)17(21)22;1-2/h1-10H,(H,21,22);1-2H3
InChIKeyZYGIWMICADFQMG-UHFFFAOYSA-N
XLogP4.67
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid?
The IUPAC name of ethane;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid (CID 143218295) is ethane;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid.
What is the SMILES notation for ethane;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid?
The canonical SMILES for ethane;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid is CC.O=C(O)c1ccc(-c2nccc(-c3ccccc3F)n2)cc1.
What is the InChIKey of ethane;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid?
The InChIKey is ZYGIWMICADFQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O2.C2H6/c18-14-4-2-1-3-13(14)15-9-10-19-16(20-15)11-5-7-12(8-6-11)17(21)22;1-2/h1-10H,(H,21,22);1-2H3.
What are the key properties of ethane;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid?
ethane;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid has a molecular weight of 324.36 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid is sourced from PubChem (CID 143218295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).