2-(1,3-benzodioxol-5-yloxy)-6-butyl-5-(3-hydroxyprop-1-enyl)-4-(4-methoxyphenyl)pyridine-3-carbonitrile

C27H26N2O5 — CID 139755968

IUPAC2-(1,3-benzodioxol-5-yloxy)-6-butyl-5-(3-hydroxyprop-1-enyl)-4-(4-methoxyphenyl)pyridine-3-carbonitrile
SMILESCCCCc1nc(Oc2ccc3c(c2)OCO3)c(C#N)c(-c2ccc(OC)cc2)c1C=CCO
InChIInChI=1S/C27H26N2O5/c1-3-4-7-23-21(6-5-14-30)26(18-8-10-19(31-2)11-9-18)22(16-28)27(29-23)34-20-12-13-24-25(15-20)33-17-32-24/h5-6,8-13,15,30H,3-4,7,14,17H2,1-2H3
InChIKeyNIDDCBRPLCIQDM-UHFFFAOYSA-N
MW458.51 g/mol
LogP5.50
Rot. Bonds9

About 2-(1,3-benzodioxol-5-yloxy)-6-butyl-5-(3-hydroxyprop-1-enyl)-4-(4-methoxyphenyl)pyridine-3-carbonitrile

2-(1,3-benzodioxol-5-yloxy)-6-butyl-5-(3-hydroxyprop-1-enyl)-4-(4-methoxyphenyl)pyridine-3-carbonitrile (PubChem CID 139755968) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-6-butyl-5-(3-hydroxyprop-1-enyl)-4-(4-methoxyphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-6-butyl-5-(3-hydroxyprop-1-enyl)-4-(4-methoxyphenyl)pyridine-3-carbonitrile
PubChem CID139755968
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-6-butyl-5-(3-hydroxyprop-1-enyl)-4-(4-methoxyphenyl)pyridine-3-carbonitrile
SMILESCCCCc1nc(Oc2ccc3c(c2)OCO3)c(C#N)c(-c2ccc(OC)cc2)c1C=CCO
InChIInChI=1S/C27H26N2O5/c1-3-4-7-23-21(6-5-14-30)26(18-8-10-19(31-2)11-9-18)22(16-28)27(29-23)34-20-12-13-24-25(15-20)33-17-32-24/h5-6,8-13,15,30H,3-4,7,14,17H2,1-2H3
InChIKeyNIDDCBRPLCIQDM-UHFFFAOYSA-N
XLogP5.50
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-6-butyl-5-(3-hydroxyprop-1-enyl)-4-(4-methoxyphenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-6-butyl-5-(3-hydroxyprop-1-enyl)-4-(4-methoxyphenyl)pyridine-3-carbonitrile (CID 139755968) is 2-(1,3-benzodioxol-5-yloxy)-6-butyl-5-(3-hydroxyprop-1-enyl)-4-(4-methoxyphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-6-butyl-5-(3-hydroxyprop-1-enyl)-4-(4-methoxyphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-6-butyl-5-(3-hydroxyprop-1-enyl)-4-(4-methoxyphenyl)pyridine-3-carbonitrile is CCCCc1nc(Oc2ccc3c(c2)OCO3)c(C#N)c(-c2ccc(OC)cc2)c1C=CCO.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-6-butyl-5-(3-hydroxyprop-1-enyl)-4-(4-methoxyphenyl)pyridine-3-carbonitrile?
The InChIKey is NIDDCBRPLCIQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-3-4-7-23-21(6-5-14-30)26(18-8-10-19(31-2)11-9-18)22(16-28)27(29-23)34-20-12-13-24-25(15-20)33-17-32-24/h5-6,8-13,15,30H,3-4,7,14,17H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-6-butyl-5-(3-hydroxyprop-1-enyl)-4-(4-methoxyphenyl)pyridine-3-carbonitrile?
2-(1,3-benzodioxol-5-yloxy)-6-butyl-5-(3-hydroxyprop-1-enyl)-4-(4-methoxyphenyl)pyridine-3-carbonitrile has a molecular weight of 458.51 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-6-butyl-5-(3-hydroxyprop-1-enyl)-4-(4-methoxyphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 139755968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).