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

C23H18N2O3 — CID 56961405

IUPAC3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoic acid
SMILESO=C1NC(c2ccccc2)=C(c2ccccc2)C(c2cccc(C(=O)O)c2)N1
InChIInChI=1S/C23H18N2O3/c26-22(27)18-13-7-12-17(14-18)21-19(15-8-3-1-4-9-15)20(24-23(28)25-21)16-10-5-2-6-11-16/h1-14,21H,(H,26,27)(H2,24,25,28)
InChIKeyBXODETJQHCKUKR-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.31
Rot. Bonds4

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

3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoic acid (PubChem CID 56961405) has the molecular formula C23H18N2O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoic acid
PubChem CID56961405
Molecular FormulaC23H18N2O3
Molecular Weight370.41 g/mol
Exact Mass370.13
IUPAC Name3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoic acid
SMILESO=C1NC(c2ccccc2)=C(c2ccccc2)C(c2cccc(C(=O)O)c2)N1
InChIInChI=1S/C23H18N2O3/c26-22(27)18-13-7-12-17(14-18)21-19(15-8-3-1-4-9-15)20(24-23(28)25-21)16-10-5-2-6-11-16/h1-14,21H,(H,26,27)(H2,24,25,28)
InChIKeyBXODETJQHCKUKR-UHFFFAOYSA-N
XLogP4.31
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoic acid?
The IUPAC name of 3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoic acid (CID 56961405) is 3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoic acid.
What is the SMILES notation for 3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoic acid?
The canonical SMILES for 3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoic acid is O=C1NC(c2ccccc2)=C(c2ccccc2)C(c2cccc(C(=O)O)c2)N1.
What is the InChIKey of 3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoic acid?
The InChIKey is BXODETJQHCKUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3/c26-22(27)18-13-7-12-17(14-18)21-19(15-8-3-1-4-9-15)20(24-23(28)25-21)16-10-5-2-6-11-16/h1-14,21H,(H,26,27)(H2,24,25,28).
What are the key properties of 3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoic acid?
3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoic acid has a molecular weight of 370.41 g/mol, XLogP of 4.31, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoic acid is sourced from PubChem (CID 56961405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).