3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]isoquinoline

C19H17NO2 — CID 53315727

IUPAC3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]isoquinoline
SMILESCOc1ccc(OC)c(/C=C/c2cc3ccccc3cn2)c1
InChIInChI=1S/C19H17NO2/c1-21-18-9-10-19(22-2)15(12-18)7-8-17-11-14-5-3-4-6-16(14)13-20-17/h3-13H,1-2H3/b8-7+
InChIKeySTSRBJMSTGXFCX-BQYQJAHWSA-N
MW291.35 g/mol
LogP4.42
Rot. Bonds4

About 3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]isoquinoline

3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]isoquinoline (PubChem CID 53315727) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]isoquinoline.

Molecular Properties

Compound Name3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]isoquinoline
PubChem CID53315727
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Name3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]isoquinoline
SMILESCOc1ccc(OC)c(/C=C/c2cc3ccccc3cn2)c1
InChIInChI=1S/C19H17NO2/c1-21-18-9-10-19(22-2)15(12-18)7-8-17-11-14-5-3-4-6-16(14)13-20-17/h3-13H,1-2H3/b8-7+
InChIKeySTSRBJMSTGXFCX-BQYQJAHWSA-N
XLogP4.42
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]isoquinoline?
The IUPAC name of 3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]isoquinoline (CID 53315727) is 3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]isoquinoline.
What is the SMILES notation for 3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]isoquinoline?
The canonical SMILES for 3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]isoquinoline is COc1ccc(OC)c(/C=C/c2cc3ccccc3cn2)c1.
What is the InChIKey of 3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]isoquinoline?
The InChIKey is STSRBJMSTGXFCX-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H17NO2/c1-21-18-9-10-19(22-2)15(12-18)7-8-17-11-14-5-3-4-6-16(14)13-20-17/h3-13H,1-2H3/b8-7+.
What are the key properties of 3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]isoquinoline?
3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]isoquinoline has a molecular weight of 291.35 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]isoquinoline is sourced from PubChem (CID 53315727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).