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

C23H17FN2O4 — CID 51349357

IUPAC3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoic acid
SMILESO=C1NC(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/h1-12,20,27H,(H,28,29)(H2,25,26,30)
InChIKeyWFCYBGKFAJGXTF-UHFFFAOYSA-N
MW404.40 g/mol
LogP4.15
Rot. Bonds4

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

3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoic acid (PubChem CID 51349357) 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-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoic acid
PubChem CID51349357
Molecular FormulaC23H17FN2O4
Molecular Weight404.40 g/mol
Exact Mass404.12
IUPAC Name3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoic acid
SMILESO=C1NC(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/h1-12,20,27H,(H,28,29)(H2,25,26,30)
InChIKeyWFCYBGKFAJGXTF-UHFFFAOYSA-N
XLogP4.15
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

ethyl 4-(3-formyl-4-hydroxy-5-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 145976603
2-Hydroxy-5-({{4-[(octylamino)carbonyl]benzyl}[4-(trifluoromethyl)benzoyl]amino}methyl)benzoic acid
CID 11238617
2-Hydroxy-5-({(4-{[(4-pentylbenzyl)amino]carbonyl}benzyl)[4-(trifluoromethyl)benzoyl]amino}methyl)benzoic acid
CID 11285093
2-Fluoro-6-hydroxy-4-(2-oxo-5,6-diphenyl-1,2,3,4-tetrahydropyrimidin-4-yl)benzoic acid
CID 51347039
methyl 3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoate
CID 67061120
5-[[[4-(4-Fluorophenyl)benzoyl]-hexylamino]methyl]-2-hydroxybenzoic acid
CID 68341801
tert-butyl N-[(1R)-1-(3-benzoyl-2-fluoro-4-hydroxyphenyl)propyl]carbamate
CID 89544966
3-fluoro-2-hydroxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid
CID 123400021
methyl 3-fluoro-2-hydroxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoate
CID 123877702
tert-butyl N-[1-(3-benzoyl-2-fluoro-4-hydroxyphenyl)propyl]carbamate
CID 123988278
5-[[[1-[4-[2-(4-Fluorophenyl)ethynyl]phenyl]-1-oxoheptan-2-yl]amino]methyl]-2-hydroxybenzoic acid
CID 142781109
3-[[2-Carboxy-1-(4-fluorophenyl)ethyl]carbamoyl]-2-hydroxybenzoic acid
CID 70677243

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoic acid?
The IUPAC name of 3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoic acid (CID 51349357) is 3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoic acid.
What is the SMILES notation for 3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoic acid?
The canonical SMILES for 3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoic acid is O=C1NC(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-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoic acid?
The InChIKey is WFCYBGKFAJGXTF-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/h1-12,20,27H,(H,28,29)(H2,25,26,30).
What are the key properties of 3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoic acid?
3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoic acid has a molecular weight of 404.40 g/mol, XLogP of 4.15, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoic acid is sourced from PubChem (CID 51349357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).