2-(1,3-benzodioxol-5-yloxy)-4-[2-(3-chloropropoxy)-4-methoxyphenyl]pyridine-3-carbonitrile

C23H19ClN2O5 — CID 139755893

IUPAC2-(1,3-benzodioxol-5-yloxy)-4-[2-(3-chloropropoxy)-4-methoxyphenyl]pyridine-3-carbonitrile
SMILESCOc1ccc(-c2ccnc(Oc3ccc4c(c3)OCO4)c2C#N)c(OCCCCl)c1
InChIInChI=1S/C23H19ClN2O5/c1-27-15-3-5-18(21(11-15)28-10-2-8-24)17-7-9-26-23(19(17)13-25)31-16-4-6-20-22(12-16)30-14-29-20/h3-7,9,11-12H,2,8,10,14H2,1H3
InChIKeyFQVDIZNVVURDPE-UHFFFAOYSA-N
MW438.87 g/mol
LogP5.16
Rot. Bonds8

About 2-(1,3-benzodioxol-5-yloxy)-4-[2-(3-chloropropoxy)-4-methoxyphenyl]pyridine-3-carbonitrile

2-(1,3-benzodioxol-5-yloxy)-4-[2-(3-chloropropoxy)-4-methoxyphenyl]pyridine-3-carbonitrile (PubChem CID 139755893) has the molecular formula C23H19ClN2O5 and a molecular weight of 438.87 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-4-[2-(3-chloropropoxy)-4-methoxyphenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-4-[2-(3-chloropropoxy)-4-methoxyphenyl]pyridine-3-carbonitrile
PubChem CID139755893
Molecular FormulaC23H19ClN2O5
Molecular Weight438.87 g/mol
Exact Mass438.10
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-4-[2-(3-chloropropoxy)-4-methoxyphenyl]pyridine-3-carbonitrile
SMILESCOc1ccc(-c2ccnc(Oc3ccc4c(c3)OCO4)c2C#N)c(OCCCCl)c1
InChIInChI=1S/C23H19ClN2O5/c1-27-15-3-5-18(21(11-15)28-10-2-8-24)17-7-9-26-23(19(17)13-25)31-16-4-6-20-22(12-16)30-14-29-20/h3-7,9,11-12H,2,8,10,14H2,1H3
InChIKeyFQVDIZNVVURDPE-UHFFFAOYSA-N
XLogP5.16
TPSA82.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.87
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yloxy)-4-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-6-methylpyridine-3-carboxylic acid
CID 139755830
2-(1,3-benzodioxol-5-yloxy)-6-butyl-5-(3-hydroxyprop-1-enyl)-4-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 139755968
[2-(1,3-benzodioxol-5-yloxy)-4-methoxyphenyl]methanamine
CID 81298813
2-(4-methoxyphenoxy)-4-phenylpyridine-3-carbonitrile
CID 1487474
2-(1,3-benzodioxol-5-yloxy)-5-iodo-4-[4-methoxy-3-(2-phenylmethoxyethoxy)phenyl]-6-methylpyridine-3-carbonitrile
CID 139755798
2-chloro-4-(2,5-dimethoxyphenyl)pyridine-3-carbonitrile
CID 94283491
2-(1,3-benzodioxol-5-yloxy)-5-[3-(2,5-dioxopyrrolidin-1-yl)prop-1-enyl]-4-(4-methoxyphenyl)-6-methylpyridine-3-carbonitrile
CID 139755808
3-(1,3-benzodioxol-5-yloxy)benzonitrile
CID 66843549
4-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584533
5-[3-(4-methoxyphenyl)sulfanylpropoxy]-1,3-benzodioxole
CID 60593329
2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbaldehyde
CID 114055648
3-(1,3-benzodioxol-5-yloxy)pyrazine-2-carbothioamide
CID 62684138

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-4-[2-(3-chloropropoxy)-4-methoxyphenyl]pyridine-3-carbonitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-4-[2-(3-chloropropoxy)-4-methoxyphenyl]pyridine-3-carbonitrile (CID 139755893) is 2-(1,3-benzodioxol-5-yloxy)-4-[2-(3-chloropropoxy)-4-methoxyphenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-4-[2-(3-chloropropoxy)-4-methoxyphenyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-4-[2-(3-chloropropoxy)-4-methoxyphenyl]pyridine-3-carbonitrile is COc1ccc(-c2ccnc(Oc3ccc4c(c3)OCO4)c2C#N)c(OCCCCl)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-4-[2-(3-chloropropoxy)-4-methoxyphenyl]pyridine-3-carbonitrile?
The InChIKey is FQVDIZNVVURDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O5/c1-27-15-3-5-18(21(11-15)28-10-2-8-24)17-7-9-26-23(19(17)13-25)31-16-4-6-20-22(12-16)30-14-29-20/h3-7,9,11-12H,2,8,10,14H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-4-[2-(3-chloropropoxy)-4-methoxyphenyl]pyridine-3-carbonitrile?
2-(1,3-benzodioxol-5-yloxy)-4-[2-(3-chloropropoxy)-4-methoxyphenyl]pyridine-3-carbonitrile has a molecular weight of 438.87 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-4-[2-(3-chloropropoxy)-4-methoxyphenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 139755893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).