3-fluoro-2-[2-fluoro-4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoyl]oxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid

C46H32F2N4O6 — CID 123696341

IUPAC3-fluoro-2-[2-fluoro-4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoyl]oxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid
SMILESO=C1N=C(c2ccccc2)C(c2ccccc2)C(c2ccc(C(=O)Oc3c(F)cc(C4NC(=O)N=C(c5ccccc5)C4c4ccccc4)cc3C(=O)O)c(F)c2)N1
InChIInChI=1S/C46H32F2N4O6/c47-34-24-30(40-36(26-13-5-1-6-14-26)38(49-45(56)51-40)28-17-9-3-10-18-28)21-22-32(34)44(55)58-42-33(43(53)54)23-31(25-35(42)48)41-37(27-15-7-2-8-16-27)39(50-46(57)52-41)29-19-11-4-12-20-29/h1-25,36-37,40-41H,(H,51,56)(H,52,57)(H,53,54)
InChIKeyXRIDEZBAQSDIPU-UHFFFAOYSA-N
MW774.78 g/mol
LogP8.96
Rot. Bonds9

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

3-fluoro-2-[2-fluoro-4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoyl]oxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid (PubChem CID 123696341) has the molecular formula C46H32F2N4O6 and a molecular weight of 774.78 g/mol. Its IUPAC name is 3-fluoro-2-[2-fluoro-4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoyl]oxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[2-fluoro-4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoyl]oxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid
PubChem CID123696341
Molecular FormulaC46H32F2N4O6
Molecular Weight774.78 g/mol
Exact Mass774.23
IUPAC Name3-fluoro-2-[2-fluoro-4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoyl]oxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid
SMILESO=C1N=C(c2ccccc2)C(c2ccccc2)C(c2ccc(C(=O)Oc3c(F)cc(C4NC(=O)N=C(c5ccccc5)C4c4ccccc4)cc3C(=O)O)c(F)c2)N1
InChIInChI=1S/C46H32F2N4O6/c47-34-24-30(40-36(26-13-5-1-6-14-26)38(49-45(56)51-40)28-17-9-3-10-18-28)21-22-32(34)44(55)58-42-33(43(53)54)23-31(25-35(42)48)41-37(27-15-7-2-8-16-27)39(50-46(57)52-41)29-19-11-4-12-20-29/h1-25,36-37,40-41H,(H,51,56)(H,52,57)(H,53,54)
InChIKeyXRIDEZBAQSDIPU-UHFFFAOYSA-N
XLogP8.96
TPSA146.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.78
LogP ≤ 58.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[2-fluoro-4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoyl]oxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid?
The IUPAC name of 3-fluoro-2-[2-fluoro-4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoyl]oxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid (CID 123696341) is 3-fluoro-2-[2-fluoro-4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoyl]oxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid.
What is the SMILES notation for 3-fluoro-2-[2-fluoro-4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoyl]oxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid?
The canonical SMILES for 3-fluoro-2-[2-fluoro-4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoyl]oxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid is O=C1N=C(c2ccccc2)C(c2ccccc2)C(c2ccc(C(=O)Oc3c(F)cc(C4NC(=O)N=C(c5ccccc5)C4c4ccccc4)cc3C(=O)O)c(F)c2)N1.
What is the InChIKey of 3-fluoro-2-[2-fluoro-4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoyl]oxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid?
The InChIKey is XRIDEZBAQSDIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32F2N4O6/c47-34-24-30(40-36(26-13-5-1-6-14-26)38(49-45(56)51-40)28-17-9-3-10-18-28)21-22-32(34)44(55)58-42-33(43(53)54)23-31(25-35(42)48)41-37(27-15-7-2-8-16-27)39(50-46(57)52-41)29-19-11-4-12-20-29/h1-25,36-37,40-41H,(H,51,56)(H,52,57)(H,53,54).
What are the key properties of 3-fluoro-2-[2-fluoro-4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoyl]oxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid?
3-fluoro-2-[2-fluoro-4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoyl]oxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid has a molecular weight of 774.78 g/mol, XLogP of 8.96, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[2-fluoro-4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoyl]oxy-5-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)benzoic acid is sourced from PubChem (CID 123696341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).