[6-[(E)-but-2-enoxy]-3,4-dihydroisoquinolin-1-yl]-phenylmethanone

C20H19NO2 — CID 11808912

IUPAC[6-[(E)-but-2-enoxy]-3,4-dihydroisoquinolin-1-yl]-phenylmethanone
SMILESC/C=C/COc1ccc2c(c1)CCN=C2C(=O)c1ccccc1
InChIInChI=1S/C20H19NO2/c1-2-3-13-23-17-9-10-18-16(14-17)11-12-21-19(18)20(22)15-7-5-4-6-8-15/h2-10,14H,11-13H2,1H3/b3-2+
InChIKeySJNMEXSYVWGMCL-NSCUHMNNSA-N
MW305.38 g/mol
LogP3.87
Rot. Bonds5

About [6-[(E)-but-2-enoxy]-3,4-dihydroisoquinolin-1-yl]-phenylmethanone

[6-[(E)-but-2-enoxy]-3,4-dihydroisoquinolin-1-yl]-phenylmethanone (PubChem CID 11808912) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is [6-[(E)-but-2-enoxy]-3,4-dihydroisoquinolin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[6-[(E)-but-2-enoxy]-3,4-dihydroisoquinolin-1-yl]-phenylmethanone
PubChem CID11808912
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name[6-[(E)-but-2-enoxy]-3,4-dihydroisoquinolin-1-yl]-phenylmethanone
SMILESC/C=C/COc1ccc2c(c1)CCN=C2C(=O)c1ccccc1
InChIInChI=1S/C20H19NO2/c1-2-3-13-23-17-9-10-18-16(14-17)11-12-21-19(18)20(22)15-7-5-4-6-8-15/h2-10,14H,11-13H2,1H3/b3-2+
InChIKeySJNMEXSYVWGMCL-NSCUHMNNSA-N
XLogP3.87
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[(E)-but-2-enoxy]-3,4-dihydroisoquinolin-1-yl]-phenylmethanone?
The IUPAC name of [6-[(E)-but-2-enoxy]-3,4-dihydroisoquinolin-1-yl]-phenylmethanone (CID 11808912) is [6-[(E)-but-2-enoxy]-3,4-dihydroisoquinolin-1-yl]-phenylmethanone.
What is the SMILES notation for [6-[(E)-but-2-enoxy]-3,4-dihydroisoquinolin-1-yl]-phenylmethanone?
The canonical SMILES for [6-[(E)-but-2-enoxy]-3,4-dihydroisoquinolin-1-yl]-phenylmethanone is C/C=C/COc1ccc2c(c1)CCN=C2C(=O)c1ccccc1.
What is the InChIKey of [6-[(E)-but-2-enoxy]-3,4-dihydroisoquinolin-1-yl]-phenylmethanone?
The InChIKey is SJNMEXSYVWGMCL-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H19NO2/c1-2-3-13-23-17-9-10-18-16(14-17)11-12-21-19(18)20(22)15-7-5-4-6-8-15/h2-10,14H,11-13H2,1H3/b3-2+.
What are the key properties of [6-[(E)-but-2-enoxy]-3,4-dihydroisoquinolin-1-yl]-phenylmethanone?
[6-[(E)-but-2-enoxy]-3,4-dihydroisoquinolin-1-yl]-phenylmethanone has a molecular weight of 305.38 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(E)-but-2-enoxy]-3,4-dihydroisoquinolin-1-yl]-phenylmethanone is sourced from PubChem (CID 11808912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).