8-(4,5-diphenylpyrimidin-2-yl)oxyoctanoic acid

C24H26N2O3 — CID 10340354

IUPAC8-(4,5-diphenylpyrimidin-2-yl)oxyoctanoic acid
SMILESO=C(O)CCCCCCCOc1ncc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C24H26N2O3/c27-22(28)16-10-2-1-3-11-17-29-24-25-18-21(19-12-6-4-7-13-19)23(26-24)20-14-8-5-9-15-20/h4-9,12-15,18H,1-3,10-11,16-17H2,(H,27,28)
InChIKeyPJEPOYOEXXGBGY-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.61
Rot. Bonds11

About 8-(4,5-diphenylpyrimidin-2-yl)oxyoctanoic acid

8-(4,5-diphenylpyrimidin-2-yl)oxyoctanoic acid (PubChem CID 10340354) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 8-(4,5-diphenylpyrimidin-2-yl)oxyoctanoic acid.

Molecular Properties

Compound Name8-(4,5-diphenylpyrimidin-2-yl)oxyoctanoic acid
PubChem CID10340354
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name8-(4,5-diphenylpyrimidin-2-yl)oxyoctanoic acid
SMILESO=C(O)CCCCCCCOc1ncc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C24H26N2O3/c27-22(28)16-10-2-1-3-11-17-29-24-25-18-21(19-12-6-4-7-13-19)23(26-24)20-14-8-5-9-15-20/h4-9,12-15,18H,1-3,10-11,16-17H2,(H,27,28)
InChIKeyPJEPOYOEXXGBGY-UHFFFAOYSA-N
XLogP5.61
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.61
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 8-(4,5-diphenylpyrimidin-2-yl)oxyoctanoic acid?
The IUPAC name of 8-(4,5-diphenylpyrimidin-2-yl)oxyoctanoic acid (CID 10340354) is 8-(4,5-diphenylpyrimidin-2-yl)oxyoctanoic acid.
What is the SMILES notation for 8-(4,5-diphenylpyrimidin-2-yl)oxyoctanoic acid?
The canonical SMILES for 8-(4,5-diphenylpyrimidin-2-yl)oxyoctanoic acid is O=C(O)CCCCCCCOc1ncc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 8-(4,5-diphenylpyrimidin-2-yl)oxyoctanoic acid?
The InChIKey is PJEPOYOEXXGBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c27-22(28)16-10-2-1-3-11-17-29-24-25-18-21(19-12-6-4-7-13-19)23(26-24)20-14-8-5-9-15-20/h4-9,12-15,18H,1-3,10-11,16-17H2,(H,27,28).
What are the key properties of 8-(4,5-diphenylpyrimidin-2-yl)oxyoctanoic acid?
8-(4,5-diphenylpyrimidin-2-yl)oxyoctanoic acid has a molecular weight of 390.48 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,5-diphenylpyrimidin-2-yl)oxyoctanoic acid is sourced from PubChem (CID 10340354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).