9-(4,5-diphenylpyrimidin-2-yl)oxynonanoic acid

C25H28N2O3 — CID 10069787

IUPAC9-(4,5-diphenylpyrimidin-2-yl)oxynonanoic acid
SMILESO=C(O)CCCCCCCCOc1ncc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C25H28N2O3/c28-23(29)17-11-3-1-2-4-12-18-30-25-26-19-22(20-13-7-5-8-14-20)24(27-25)21-15-9-6-10-16-21/h5-10,13-16,19H,1-4,11-12,17-18H2,(H,28,29)
InChIKeyNZFGYBHULCRIHN-UHFFFAOYSA-N
MW404.51 g/mol
LogP6.00
Rot. Bonds12

About 9-(4,5-diphenylpyrimidin-2-yl)oxynonanoic acid

9-(4,5-diphenylpyrimidin-2-yl)oxynonanoic acid (PubChem CID 10069787) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 9-(4,5-diphenylpyrimidin-2-yl)oxynonanoic acid.

Molecular Properties

Compound Name9-(4,5-diphenylpyrimidin-2-yl)oxynonanoic acid
PubChem CID10069787
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name9-(4,5-diphenylpyrimidin-2-yl)oxynonanoic acid
SMILESO=C(O)CCCCCCCCOc1ncc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C25H28N2O3/c28-23(29)17-11-3-1-2-4-12-18-30-25-26-19-22(20-13-7-5-8-14-20)24(27-25)21-15-9-6-10-16-21/h5-10,13-16,19H,1-4,11-12,17-18H2,(H,28,29)
InChIKeyNZFGYBHULCRIHN-UHFFFAOYSA-N
XLogP6.00
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(4,5-diphenylpyrimidin-2-yl)oxynonanoic acid?
The IUPAC name of 9-(4,5-diphenylpyrimidin-2-yl)oxynonanoic acid (CID 10069787) is 9-(4,5-diphenylpyrimidin-2-yl)oxynonanoic acid.
What is the SMILES notation for 9-(4,5-diphenylpyrimidin-2-yl)oxynonanoic acid?
The canonical SMILES for 9-(4,5-diphenylpyrimidin-2-yl)oxynonanoic acid is O=C(O)CCCCCCCCOc1ncc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 9-(4,5-diphenylpyrimidin-2-yl)oxynonanoic acid?
The InChIKey is NZFGYBHULCRIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c28-23(29)17-11-3-1-2-4-12-18-30-25-26-19-22(20-13-7-5-8-14-20)24(27-25)21-15-9-6-10-16-21/h5-10,13-16,19H,1-4,11-12,17-18H2,(H,28,29).
What are the key properties of 9-(4,5-diphenylpyrimidin-2-yl)oxynonanoic acid?
9-(4,5-diphenylpyrimidin-2-yl)oxynonanoic acid has a molecular weight of 404.51 g/mol, XLogP of 6.00, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,5-diphenylpyrimidin-2-yl)oxynonanoic acid is sourced from PubChem (CID 10069787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).