4-(1,3-benzodioxol-5-yl)-2-methoxy-6-phenylpyridine-3-carbonitrile

C20H14N2O3 — CID 2807444

IUPAC4-(1,3-benzodioxol-5-yl)-2-methoxy-6-phenylpyridine-3-carbonitrile
SMILESCOc1nc(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)c1C#N
InChIInChI=1S/C20H14N2O3/c1-23-20-16(11-21)15(10-17(22-20)13-5-3-2-4-6-13)14-7-8-18-19(9-14)25-12-24-18/h2-10H,12H2,1H3
InChIKeyZGTDCHGEJFYKTO-UHFFFAOYSA-N
MW330.34 g/mol
LogP4.02
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-phenylpyridine-3-carbonitrile

4-(1,3-benzodioxol-5-yl)-2-methoxy-6-phenylpyridine-3-carbonitrile (PubChem CID 2807444) has the molecular formula C20H14N2O3 and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-methoxy-6-phenylpyridine-3-carbonitrile
PubChem CID2807444
Molecular FormulaC20H14N2O3
Molecular Weight330.34 g/mol
Exact Mass330.10
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-methoxy-6-phenylpyridine-3-carbonitrile
SMILESCOc1nc(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)c1C#N
InChIInChI=1S/C20H14N2O3/c1-23-20-16(11-21)15(10-17(22-20)13-5-3-2-4-6-13)14-7-8-18-19(9-14)25-12-24-18/h2-10H,12H2,1H3
InChIKeyZGTDCHGEJFYKTO-UHFFFAOYSA-N
XLogP4.02
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-phenylpyridine-3-carbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-phenylpyridine-3-carbonitrile (CID 2807444) is 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-phenylpyridine-3-carbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-phenylpyridine-3-carbonitrile is COc1nc(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)c1C#N.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-phenylpyridine-3-carbonitrile?
The InChIKey is ZGTDCHGEJFYKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3/c1-23-20-16(11-21)15(10-17(22-20)13-5-3-2-4-6-13)14-7-8-18-19(9-14)25-12-24-18/h2-10H,12H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-phenylpyridine-3-carbonitrile?
4-(1,3-benzodioxol-5-yl)-2-methoxy-6-phenylpyridine-3-carbonitrile has a molecular weight of 330.34 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 2807444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).