(3-bromophenyl)-[6-methoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C26H24BrNO3 — CID 71747288

IUPAC(3-bromophenyl)-[6-methoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc(/C=C/C2c3ccc(OC)cc3CCN2C(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C26H24BrNO3/c1-30-22-9-6-18(7-10-22)8-13-25-24-12-11-23(31-2)17-19(24)14-15-28(25)26(29)20-4-3-5-21(27)16-20/h3-13,16-17,25H,14-15H2,1-2H3/b13-8+
InChIKeyQPJMRVWGPFYLOT-MDWZMJQESA-N
MW478.39 g/mol
LogP5.92
Rot. Bonds5

About (3-bromophenyl)-[6-methoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(3-bromophenyl)-[6-methoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 71747288) has the molecular formula C26H24BrNO3 and a molecular weight of 478.39 g/mol. Its IUPAC name is (3-bromophenyl)-[6-methoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[6-methoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID71747288
Molecular FormulaC26H24BrNO3
Molecular Weight478.39 g/mol
Exact Mass477.09
IUPAC Name(3-bromophenyl)-[6-methoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc(/C=C/C2c3ccc(OC)cc3CCN2C(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C26H24BrNO3/c1-30-22-9-6-18(7-10-22)8-13-25-24-12-11-23(31-2)17-19(24)14-15-28(25)26(29)20-4-3-5-21(27)16-20/h3-13,16-17,25H,14-15H2,1-2H3/b13-8+
InChIKeyQPJMRVWGPFYLOT-MDWZMJQESA-N
XLogP5.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.39
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[6-methoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (3-bromophenyl)-[6-methoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 71747288) is (3-bromophenyl)-[6-methoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[6-methoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[6-methoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1ccc(/C=C/C2c3ccc(OC)cc3CCN2C(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of (3-bromophenyl)-[6-methoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is QPJMRVWGPFYLOT-MDWZMJQESA-N. The full InChI is InChI=1S/C26H24BrNO3/c1-30-22-9-6-18(7-10-22)8-13-25-24-12-11-23(31-2)17-19(24)14-15-28(25)26(29)20-4-3-5-21(27)16-20/h3-13,16-17,25H,14-15H2,1-2H3/b13-8+.
What are the key properties of (3-bromophenyl)-[6-methoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(3-bromophenyl)-[6-methoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 478.39 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[6-methoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 71747288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).