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

C22H15FN2O3 — CID 118586629

IUPAC3-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid
SMILESCc1cc(-c2ccoc2)nc(-c2cccc(-c3cc(F)cc(C(=O)O)c3)c2)n1
InChIInChI=1S/C22H15FN2O3/c1-13-7-20(16-5-6-28-12-16)25-21(24-13)15-4-2-3-14(8-15)17-9-18(22(26)27)11-19(23)10-17/h2-12H,1H3,(H,26,27)
InChIKeyWOBDJQJQBFCJNI-UHFFFAOYSA-N
MW374.37 g/mol
LogP5.22
Rot. Bonds4

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

3-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 118586629) has the molecular formula C22H15FN2O3 and a molecular weight of 374.37 g/mol. Its IUPAC name is 3-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid
PubChem CID118586629
Molecular FormulaC22H15FN2O3
Molecular Weight374.37 g/mol
Exact Mass374.11
IUPAC Name3-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid
SMILESCc1cc(-c2ccoc2)nc(-c2cccc(-c3cc(F)cc(C(=O)O)c3)c2)n1
InChIInChI=1S/C22H15FN2O3/c1-13-7-20(16-5-6-28-12-16)25-21(24-13)15-4-2-3-14(8-15)17-9-18(22(26)27)11-19(23)10-17/h2-12H,1H3,(H,26,27)
InChIKeyWOBDJQJQBFCJNI-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 3-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 3-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid (CID 118586629) is 3-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid is Cc1cc(-c2ccoc2)nc(-c2cccc(-c3cc(F)cc(C(=O)O)c3)c2)n1.
What is the InChIKey of 3-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is WOBDJQJQBFCJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2O3/c1-13-7-20(16-5-6-28-12-16)25-21(24-13)15-4-2-3-14(8-15)17-9-18(22(26)27)11-19(23)10-17/h2-12H,1H3,(H,26,27).
What are the key properties of 3-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid?
3-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 3-fluoro-5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 118586629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).