3-fluoro-2-hydroxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid

C23H17FN2O4 — CID 123400021

IUPAC3-fluoro-2-hydroxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid
SMILESO=C1N=C(c2ccccc2)C(c2ccccc2)C(c2cc(F)c(O)c(C(=O)O)c2)N1
InChIInChI=1S/C23H17FN2O4/c24-17-12-15(11-16(21(17)27)22(28)29)20-18(13-7-3-1-4-8-13)19(25-23(30)26-20)14-9-5-2-6-10-14/h1-12,18,20,27H,(H,26,30)(H,28,29)
InChIKeyCTGZWDYNGPIOSC-UHFFFAOYSA-N
MW404.40 g/mol
LogP4.27
Rot. Bonds4

About 3-fluoro-2-hydroxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid

3-fluoro-2-hydroxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid (PubChem CID 123400021) has the molecular formula C23H17FN2O4 and a molecular weight of 404.40 g/mol. Its IUPAC name is 3-fluoro-2-hydroxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-hydroxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid
PubChem CID123400021
Molecular FormulaC23H17FN2O4
Molecular Weight404.40 g/mol
Exact Mass404.12
IUPAC Name3-fluoro-2-hydroxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid
SMILESO=C1N=C(c2ccccc2)C(c2ccccc2)C(c2cc(F)c(O)c(C(=O)O)c2)N1
InChIInChI=1S/C23H17FN2O4/c24-17-12-15(11-16(21(17)27)22(28)29)20-18(13-7-3-1-4-8-13)19(25-23(30)26-20)14-9-5-2-6-10-14/h1-12,18,20,27H,(H,26,30)(H,28,29)
InChIKeyCTGZWDYNGPIOSC-UHFFFAOYSA-N
XLogP4.27
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-hydroxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid?
The IUPAC name of 3-fluoro-2-hydroxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid (CID 123400021) is 3-fluoro-2-hydroxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid.
What is the SMILES notation for 3-fluoro-2-hydroxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid?
The canonical SMILES for 3-fluoro-2-hydroxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid is O=C1N=C(c2ccccc2)C(c2ccccc2)C(c2cc(F)c(O)c(C(=O)O)c2)N1.
What is the InChIKey of 3-fluoro-2-hydroxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid?
The InChIKey is CTGZWDYNGPIOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O4/c24-17-12-15(11-16(21(17)27)22(28)29)20-18(13-7-3-1-4-8-13)19(25-23(30)26-20)14-9-5-2-6-10-14/h1-12,18,20,27H,(H,26,30)(H,28,29).
What are the key properties of 3-fluoro-2-hydroxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid?
3-fluoro-2-hydroxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid has a molecular weight of 404.40 g/mol, XLogP of 4.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-hydroxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid is sourced from PubChem (CID 123400021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).