2-[5-[2-(1,3-benzodioxol-5-yl)ethynyl]-2-pyridinyl]-5-[2-(3-methoxyphenyl)ethynyl]pyridine

C28H18N2O3 — CID 171920339

IUPAC2-[5-[2-(1,3-benzodioxol-5-yl)ethynyl]-2-pyridinyl]-5-[2-(3-methoxyphenyl)ethynyl]pyridine
SMILESCOc1cccc(C#Cc2ccc(-c3ccc(C#Cc4ccc5c(c4)OCO5)cn3)nc2)c1
InChIInChI=1S/C28H18N2O3/c1-31-24-4-2-3-20(15-24)5-7-22-9-12-25(29-17-22)26-13-10-23(18-30-26)8-6-21-11-14-27-28(16-21)33-19-32-27/h2-4,9-18H,19H2,1H3
InChIKeyUFRNKDOKOCZHGA-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.68
Rot. Bonds2

About 2-[5-[2-(1,3-benzodioxol-5-yl)ethynyl]-2-pyridinyl]-5-[2-(3-methoxyphenyl)ethynyl]pyridine

2-[5-[2-(1,3-benzodioxol-5-yl)ethynyl]-2-pyridinyl]-5-[2-(3-methoxyphenyl)ethynyl]pyridine (PubChem CID 171920339) has the molecular formula C28H18N2O3 and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-[5-[2-(1,3-benzodioxol-5-yl)ethynyl]-2-pyridinyl]-5-[2-(3-methoxyphenyl)ethynyl]pyridine.

Molecular Properties

Compound Name2-[5-[2-(1,3-benzodioxol-5-yl)ethynyl]-2-pyridinyl]-5-[2-(3-methoxyphenyl)ethynyl]pyridine
PubChem CID171920339
Molecular FormulaC28H18N2O3
Molecular Weight430.46 g/mol
Exact Mass430.13
IUPAC Name2-[5-[2-(1,3-benzodioxol-5-yl)ethynyl]-2-pyridinyl]-5-[2-(3-methoxyphenyl)ethynyl]pyridine
SMILESCOc1cccc(C#Cc2ccc(-c3ccc(C#Cc4ccc5c(c4)OCO5)cn3)nc2)c1
InChIInChI=1S/C28H18N2O3/c1-31-24-4-2-3-20(15-24)5-7-22-9-12-25(29-17-22)26-13-10-23(18-30-26)8-6-21-11-14-27-28(16-21)33-19-32-27/h2-4,9-18H,19H2,1H3
InChIKeyUFRNKDOKOCZHGA-UHFFFAOYSA-N
XLogP4.68
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole
CID 171920415
5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459628
5-(2-phenylethynyl)-1,3-benzodioxole
CID 101498282
5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459548
5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole
CID 170459710
methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate
CID 170459639
2-(1,3-benzodioxol-5-yl)ethynyl-trimethylsilane
CID 10911026
2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene
CID 171920371
5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole
CID 71360276
5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole
CID 170457065
7-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine
CID 69292433
3-chloro-5-[2-(3-methoxyphenyl)ethynyl]pyridine
CID 67047870

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(1,3-benzodioxol-5-yl)ethynyl]-2-pyridinyl]-5-[2-(3-methoxyphenyl)ethynyl]pyridine?
The IUPAC name of 2-[5-[2-(1,3-benzodioxol-5-yl)ethynyl]-2-pyridinyl]-5-[2-(3-methoxyphenyl)ethynyl]pyridine (CID 171920339) is 2-[5-[2-(1,3-benzodioxol-5-yl)ethynyl]-2-pyridinyl]-5-[2-(3-methoxyphenyl)ethynyl]pyridine.
What is the SMILES notation for 2-[5-[2-(1,3-benzodioxol-5-yl)ethynyl]-2-pyridinyl]-5-[2-(3-methoxyphenyl)ethynyl]pyridine?
The canonical SMILES for 2-[5-[2-(1,3-benzodioxol-5-yl)ethynyl]-2-pyridinyl]-5-[2-(3-methoxyphenyl)ethynyl]pyridine is COc1cccc(C#Cc2ccc(-c3ccc(C#Cc4ccc5c(c4)OCO5)cn3)nc2)c1.
What is the InChIKey of 2-[5-[2-(1,3-benzodioxol-5-yl)ethynyl]-2-pyridinyl]-5-[2-(3-methoxyphenyl)ethynyl]pyridine?
The InChIKey is UFRNKDOKOCZHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2O3/c1-31-24-4-2-3-20(15-24)5-7-22-9-12-25(29-17-22)26-13-10-23(18-30-26)8-6-21-11-14-27-28(16-21)33-19-32-27/h2-4,9-18H,19H2,1H3.
What are the key properties of 2-[5-[2-(1,3-benzodioxol-5-yl)ethynyl]-2-pyridinyl]-5-[2-(3-methoxyphenyl)ethynyl]pyridine?
2-[5-[2-(1,3-benzodioxol-5-yl)ethynyl]-2-pyridinyl]-5-[2-(3-methoxyphenyl)ethynyl]pyridine has a molecular weight of 430.46 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(1,3-benzodioxol-5-yl)ethynyl]-2-pyridinyl]-5-[2-(3-methoxyphenyl)ethynyl]pyridine is sourced from PubChem (CID 171920339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).