3,5-dichloro-4-[(E)-2-(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)ethenyl]pyridine

C17H15Cl2NO2 — CID 22734352

IUPAC3,5-dichloro-4-[(E)-2-(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)ethenyl]pyridine
SMILESCOc1ccc(/C=C/c2c(Cl)cncc2Cl)c2c1OCC2C
InChIInChI=1S/C17H15Cl2NO2/c1-10-9-22-17-15(21-2)6-4-11(16(10)17)3-5-12-13(18)7-20-8-14(12)19/h3-8,10H,9H2,1-2H3/b5-3+
InChIKeyRICFPAIOQXLZBI-HWKANZROSA-N
MW336.22 g/mol
LogP5.06
Rot. Bonds3

About 3,5-dichloro-4-[(E)-2-(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)ethenyl]pyridine

3,5-dichloro-4-[(E)-2-(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)ethenyl]pyridine (PubChem CID 22734352) has the molecular formula C17H15Cl2NO2 and a molecular weight of 336.22 g/mol. Its IUPAC name is 3,5-dichloro-4-[(E)-2-(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)ethenyl]pyridine.

Molecular Properties

Compound Name3,5-dichloro-4-[(E)-2-(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)ethenyl]pyridine
PubChem CID22734352
Molecular FormulaC17H15Cl2NO2
Molecular Weight336.22 g/mol
Exact Mass335.05
IUPAC Name3,5-dichloro-4-[(E)-2-(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)ethenyl]pyridine
SMILESCOc1ccc(/C=C/c2c(Cl)cncc2Cl)c2c1OCC2C
InChIInChI=1S/C17H15Cl2NO2/c1-10-9-22-17-15(21-2)6-4-11(16(10)17)3-5-12-13(18)7-20-8-14(12)19/h3-8,10H,9H2,1-2H3/b5-3+
InChIKeyRICFPAIOQXLZBI-HWKANZROSA-N
XLogP5.06
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.22
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[(E)-2-(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)ethenyl]pyridine?
The IUPAC name of 3,5-dichloro-4-[(E)-2-(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)ethenyl]pyridine (CID 22734352) is 3,5-dichloro-4-[(E)-2-(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)ethenyl]pyridine.
What is the SMILES notation for 3,5-dichloro-4-[(E)-2-(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)ethenyl]pyridine?
The canonical SMILES for 3,5-dichloro-4-[(E)-2-(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)ethenyl]pyridine is COc1ccc(/C=C/c2c(Cl)cncc2Cl)c2c1OCC2C.
What is the InChIKey of 3,5-dichloro-4-[(E)-2-(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)ethenyl]pyridine?
The InChIKey is RICFPAIOQXLZBI-HWKANZROSA-N. The full InChI is InChI=1S/C17H15Cl2NO2/c1-10-9-22-17-15(21-2)6-4-11(16(10)17)3-5-12-13(18)7-20-8-14(12)19/h3-8,10H,9H2,1-2H3/b5-3+.
What are the key properties of 3,5-dichloro-4-[(E)-2-(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)ethenyl]pyridine?
3,5-dichloro-4-[(E)-2-(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)ethenyl]pyridine has a molecular weight of 336.22 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[(E)-2-(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)ethenyl]pyridine is sourced from PubChem (CID 22734352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).