1-[(E)-2-(2-chlorophenyl)ethenyl]-6,7,8-trimethoxyisoquinoline

C20H18ClNO3 — CID 67599248

IUPAC1-[(E)-2-(2-chlorophenyl)ethenyl]-6,7,8-trimethoxyisoquinoline
SMILESCOc1cc2ccnc(/C=C/c3ccccc3Cl)c2c(OC)c1OC
InChIInChI=1S/C20H18ClNO3/c1-23-17-12-14-10-11-22-16(18(14)20(25-3)19(17)24-2)9-8-13-6-4-5-7-15(13)21/h4-12H,1-3H3/b9-8+
InChIKeyMVBRFSKHJZPSNB-CMDGGOBGSA-N
MW355.82 g/mol
LogP5.08
Rot. Bonds5

About 1-[(E)-2-(2-chlorophenyl)ethenyl]-6,7,8-trimethoxyisoquinoline

1-[(E)-2-(2-chlorophenyl)ethenyl]-6,7,8-trimethoxyisoquinoline (PubChem CID 67599248) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is 1-[(E)-2-(2-chlorophenyl)ethenyl]-6,7,8-trimethoxyisoquinoline.

Molecular Properties

Compound Name1-[(E)-2-(2-chlorophenyl)ethenyl]-6,7,8-trimethoxyisoquinoline
PubChem CID67599248
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Name1-[(E)-2-(2-chlorophenyl)ethenyl]-6,7,8-trimethoxyisoquinoline
SMILESCOc1cc2ccnc(/C=C/c3ccccc3Cl)c2c(OC)c1OC
InChIInChI=1S/C20H18ClNO3/c1-23-17-12-14-10-11-22-16(18(14)20(25-3)19(17)24-2)9-8-13-6-4-5-7-15(13)21/h4-12H,1-3H3/b9-8+
InChIKeyMVBRFSKHJZPSNB-CMDGGOBGSA-N
XLogP5.08
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.82
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(2-chlorophenyl)ethenyl]-6,7,8-trimethoxyisoquinoline?
The IUPAC name of 1-[(E)-2-(2-chlorophenyl)ethenyl]-6,7,8-trimethoxyisoquinoline (CID 67599248) is 1-[(E)-2-(2-chlorophenyl)ethenyl]-6,7,8-trimethoxyisoquinoline.
What is the SMILES notation for 1-[(E)-2-(2-chlorophenyl)ethenyl]-6,7,8-trimethoxyisoquinoline?
The canonical SMILES for 1-[(E)-2-(2-chlorophenyl)ethenyl]-6,7,8-trimethoxyisoquinoline is COc1cc2ccnc(/C=C/c3ccccc3Cl)c2c(OC)c1OC.
What is the InChIKey of 1-[(E)-2-(2-chlorophenyl)ethenyl]-6,7,8-trimethoxyisoquinoline?
The InChIKey is MVBRFSKHJZPSNB-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H18ClNO3/c1-23-17-12-14-10-11-22-16(18(14)20(25-3)19(17)24-2)9-8-13-6-4-5-7-15(13)21/h4-12H,1-3H3/b9-8+.
What are the key properties of 1-[(E)-2-(2-chlorophenyl)ethenyl]-6,7,8-trimethoxyisoquinoline?
1-[(E)-2-(2-chlorophenyl)ethenyl]-6,7,8-trimethoxyisoquinoline has a molecular weight of 355.82 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(2-chlorophenyl)ethenyl]-6,7,8-trimethoxyisoquinoline is sourced from PubChem (CID 67599248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).