2,2-diphenyl-6-pyridin-4-yl-1,3-benzodioxole-4-carboxylic acid

C25H17NO4 — CID 59643041

IUPAC2,2-diphenyl-6-pyridin-4-yl-1,3-benzodioxole-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccncc2)cc2c1OC(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C25H17NO4/c27-24(28)21-15-18(17-11-13-26-14-12-17)16-22-23(21)30-25(29-22,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-16H,(H,27,28)
InChIKeyPGIVNLCBTYSOKH-UHFFFAOYSA-N
MW395.41 g/mol
LogP5.12
Rot. Bonds4

About 2,2-diphenyl-6-pyridin-4-yl-1,3-benzodioxole-4-carboxylic acid

2,2-diphenyl-6-pyridin-4-yl-1,3-benzodioxole-4-carboxylic acid (PubChem CID 59643041) has the molecular formula C25H17NO4 and a molecular weight of 395.41 g/mol. Its IUPAC name is 2,2-diphenyl-6-pyridin-4-yl-1,3-benzodioxole-4-carboxylic acid.

Molecular Properties

Compound Name2,2-diphenyl-6-pyridin-4-yl-1,3-benzodioxole-4-carboxylic acid
PubChem CID59643041
Molecular FormulaC25H17NO4
Molecular Weight395.41 g/mol
Exact Mass395.12
IUPAC Name2,2-diphenyl-6-pyridin-4-yl-1,3-benzodioxole-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccncc2)cc2c1OC(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C25H17NO4/c27-24(28)21-15-18(17-11-13-26-14-12-17)16-22-23(21)30-25(29-22,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-16H,(H,27,28)
InChIKeyPGIVNLCBTYSOKH-UHFFFAOYSA-N
XLogP5.12
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.41
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-diphenyl-6-pyridin-4-yl-1,3-benzodioxole-4-carboxylic acid?
The IUPAC name of 2,2-diphenyl-6-pyridin-4-yl-1,3-benzodioxole-4-carboxylic acid (CID 59643041) is 2,2-diphenyl-6-pyridin-4-yl-1,3-benzodioxole-4-carboxylic acid.
What is the SMILES notation for 2,2-diphenyl-6-pyridin-4-yl-1,3-benzodioxole-4-carboxylic acid?
The canonical SMILES for 2,2-diphenyl-6-pyridin-4-yl-1,3-benzodioxole-4-carboxylic acid is O=C(O)c1cc(-c2ccncc2)cc2c1OC(c1ccccc1)(c1ccccc1)O2.
What is the InChIKey of 2,2-diphenyl-6-pyridin-4-yl-1,3-benzodioxole-4-carboxylic acid?
The InChIKey is PGIVNLCBTYSOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO4/c27-24(28)21-15-18(17-11-13-26-14-12-17)16-22-23(21)30-25(29-22,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-16H,(H,27,28).
What are the key properties of 2,2-diphenyl-6-pyridin-4-yl-1,3-benzodioxole-4-carboxylic acid?
2,2-diphenyl-6-pyridin-4-yl-1,3-benzodioxole-4-carboxylic acid has a molecular weight of 395.41 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenyl-6-pyridin-4-yl-1,3-benzodioxole-4-carboxylic acid is sourced from PubChem (CID 59643041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).