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

C21H13FN2O3 — CID 118577224

IUPAC2-fluoro-5-[3-[4-(furan-3-yl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(-c3nccc(-c4ccoc4)n3)c2)ccc1F
InChIInChI=1S/C21H13FN2O3/c22-18-5-4-14(11-17(18)21(25)26)13-2-1-3-15(10-13)20-23-8-6-19(24-20)16-7-9-27-12-16/h1-12H,(H,25,26)
InChIKeySVPOBKFZDALCMH-UHFFFAOYSA-N
MW360.34 g/mol
LogP4.91
Rot. Bonds4

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

2-fluoro-5-[3-[4-(furan-3-yl)pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 118577224) has the molecular formula C21H13FN2O3 and a molecular weight of 360.34 g/mol. Its IUPAC name is 2-fluoro-5-[3-[4-(furan-3-yl)pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[3-[4-(furan-3-yl)pyrimidin-2-yl]phenyl]benzoic acid
PubChem CID118577224
Molecular FormulaC21H13FN2O3
Molecular Weight360.34 g/mol
Exact Mass360.09
IUPAC Name2-fluoro-5-[3-[4-(furan-3-yl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(-c3nccc(-c4ccoc4)n3)c2)ccc1F
InChIInChI=1S/C21H13FN2O3/c22-18-5-4-14(11-17(18)21(25)26)13-2-1-3-15(10-13)20-23-8-6-19(24-20)16-7-9-27-12-16/h1-12H,(H,25,26)
InChIKeySVPOBKFZDALCMH-UHFFFAOYSA-N
XLogP4.91
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 54.91
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)pyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[3-[4-(furan-3-yl)pyrimidin-2-yl]phenyl]benzoic acid (CID 118577224) is 2-fluoro-5-[3-[4-(furan-3-yl)pyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[3-[4-(furan-3-yl)pyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[3-[4-(furan-3-yl)pyrimidin-2-yl]phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(-c3nccc(-c4ccoc4)n3)c2)ccc1F.
What is the InChIKey of 2-fluoro-5-[3-[4-(furan-3-yl)pyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is SVPOBKFZDALCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN2O3/c22-18-5-4-14(11-17(18)21(25)26)13-2-1-3-15(10-13)20-23-8-6-19(24-20)16-7-9-27-12-16/h1-12H,(H,25,26).
What are the key properties of 2-fluoro-5-[3-[4-(furan-3-yl)pyrimidin-2-yl]phenyl]benzoic acid?
2-fluoro-5-[3-[4-(furan-3-yl)pyrimidin-2-yl]phenyl]benzoic acid has a molecular weight of 360.34 g/mol, XLogP of 4.91, 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)pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 118577224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).