2-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid

C22H15FN2O3 — CID 118577211

IUPAC2-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid
SMILESCc1cc(-c2ccoc2)nc(-c2cccc(-c3ccc(F)c(C(=O)O)c3)c2)n1
InChIInChI=1S/C22H15FN2O3/c1-13-9-20(17-7-8-28-12-17)25-21(24-13)16-4-2-3-14(10-16)15-5-6-19(23)18(11-15)22(26)27/h2-12H,1H3,(H,26,27)
InChIKeyJFBIMGDCJCPVHF-UHFFFAOYSA-N
MW374.37 g/mol
LogP5.22
Rot. Bonds4

About 2-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid

2-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 118577211) has the molecular formula C22H15FN2O3 and a molecular weight of 374.37 g/mol. Its IUPAC name is 2-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid
PubChem CID118577211
Molecular FormulaC22H15FN2O3
Molecular Weight374.37 g/mol
Exact Mass374.11
IUPAC Name2-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid
SMILESCc1cc(-c2ccoc2)nc(-c2cccc(-c3ccc(F)c(C(=O)O)c3)c2)n1
InChIInChI=1S/C22H15FN2O3/c1-13-9-20(17-7-8-28-12-17)25-21(24-13)16-4-2-3-14(10-16)15-5-6-19(23)18(11-15)22(26)27/h2-12H,1H3,(H,26,27)
InChIKeyJFBIMGDCJCPVHF-UHFFFAOYSA-N
XLogP5.22
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.37
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid (CID 118577211) is 2-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid is Cc1cc(-c2ccoc2)nc(-c2cccc(-c3ccc(F)c(C(=O)O)c3)c2)n1.
What is the InChIKey of 2-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is JFBIMGDCJCPVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2O3/c1-13-9-20(17-7-8-28-12-17)25-21(24-13)16-4-2-3-14(10-16)15-5-6-19(23)18(11-15)22(26)27/h2-12H,1H3,(H,26,27).
What are the key properties of 2-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid?
2-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid has a molecular weight of 374.37 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 118577211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).