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

C24H17FN2O3 — CID 118603113

IUPAC4-[2-[3-fluoro-4-(2-methylpyrimidin-5-yl)phenyl]phenoxy]benzoic acid
SMILESCc1ncc(-c2ccc(-c3ccccc3Oc3ccc(C(=O)O)cc3)cc2F)cn1
InChIInChI=1S/C24H17FN2O3/c1-15-26-13-18(14-27-15)20-11-8-17(12-22(20)25)21-4-2-3-5-23(21)30-19-9-6-16(7-10-19)24(28)29/h2-14H,1H3,(H,28,29)
InChIKeyYODCVDONDLKVKP-UHFFFAOYSA-N
MW400.41 g/mol
LogP5.75
Rot. Bonds5

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

4-[2-[3-fluoro-4-(2-methylpyrimidin-5-yl)phenyl]phenoxy]benzoic acid (PubChem CID 118603113) has the molecular formula C24H17FN2O3 and a molecular weight of 400.41 g/mol. Its IUPAC name is 4-[2-[3-fluoro-4-(2-methylpyrimidin-5-yl)phenyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-fluoro-4-(2-methylpyrimidin-5-yl)phenyl]phenoxy]benzoic acid
PubChem CID118603113
Molecular FormulaC24H17FN2O3
Molecular Weight400.41 g/mol
Exact Mass400.12
IUPAC Name4-[2-[3-fluoro-4-(2-methylpyrimidin-5-yl)phenyl]phenoxy]benzoic acid
SMILESCc1ncc(-c2ccc(-c3ccccc3Oc3ccc(C(=O)O)cc3)cc2F)cn1
InChIInChI=1S/C24H17FN2O3/c1-15-26-13-18(14-27-15)20-11-8-17(12-22(20)25)21-4-2-3-5-23(21)30-19-9-6-16(7-10-19)24(28)29/h2-14H,1H3,(H,28,29)
InChIKeyYODCVDONDLKVKP-UHFFFAOYSA-N
XLogP5.75
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.41
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-fluoro-4-(2-methylpyrimidin-5-yl)phenyl]phenoxy]benzoic acid?
The IUPAC name of 4-[2-[3-fluoro-4-(2-methylpyrimidin-5-yl)phenyl]phenoxy]benzoic acid (CID 118603113) is 4-[2-[3-fluoro-4-(2-methylpyrimidin-5-yl)phenyl]phenoxy]benzoic acid.
What is the SMILES notation for 4-[2-[3-fluoro-4-(2-methylpyrimidin-5-yl)phenyl]phenoxy]benzoic acid?
The canonical SMILES for 4-[2-[3-fluoro-4-(2-methylpyrimidin-5-yl)phenyl]phenoxy]benzoic acid is Cc1ncc(-c2ccc(-c3ccccc3Oc3ccc(C(=O)O)cc3)cc2F)cn1.
What is the InChIKey of 4-[2-[3-fluoro-4-(2-methylpyrimidin-5-yl)phenyl]phenoxy]benzoic acid?
The InChIKey is YODCVDONDLKVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O3/c1-15-26-13-18(14-27-15)20-11-8-17(12-22(20)25)21-4-2-3-5-23(21)30-19-9-6-16(7-10-19)24(28)29/h2-14H,1H3,(H,28,29).
What are the key properties of 4-[2-[3-fluoro-4-(2-methylpyrimidin-5-yl)phenyl]phenoxy]benzoic acid?
4-[2-[3-fluoro-4-(2-methylpyrimidin-5-yl)phenyl]phenoxy]benzoic acid has a molecular weight of 400.41 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-fluoro-4-(2-methylpyrimidin-5-yl)phenyl]phenoxy]benzoic acid is sourced from PubChem (CID 118603113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).