2-benzyl-3-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-6,7-diol

C24H23NO2 — CID 69284389

IUPAC2-benzyl-3-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-6,7-diol
SMILESOc1cc2c(cc1O)CN(Cc1ccccc1)C(/C=C/c1ccccc1)C2
InChIInChI=1S/C24H23NO2/c26-23-14-20-13-22(12-11-18-7-3-1-4-8-18)25(17-21(20)15-24(23)27)16-19-9-5-2-6-10-19/h1-12,14-15,22,26-27H,13,16-17H2/b12-11+
InChIKeyKJDULHFVQMQZBS-VAWYXSNFSA-N
MW357.45 g/mol
LogP4.74
Rot. Bonds4

About 2-benzyl-3-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-6,7-diol

2-benzyl-3-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-6,7-diol (PubChem CID 69284389) has the molecular formula C24H23NO2 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-benzyl-3-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-6,7-diol.

Molecular Properties

Compound Name2-benzyl-3-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-6,7-diol
PubChem CID69284389
Molecular FormulaC24H23NO2
Molecular Weight357.45 g/mol
Exact Mass357.17
IUPAC Name2-benzyl-3-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-6,7-diol
SMILESOc1cc2c(cc1O)CN(Cc1ccccc1)C(/C=C/c1ccccc1)C2
InChIInChI=1S/C24H23NO2/c26-23-14-20-13-22(12-11-18-7-3-1-4-8-18)25(17-21(20)15-24(23)27)16-19-9-5-2-6-10-19/h1-12,14-15,22,26-27H,13,16-17H2/b12-11+
InChIKeyKJDULHFVQMQZBS-VAWYXSNFSA-N
XLogP4.74
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-6,7-diol?
The IUPAC name of 2-benzyl-3-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-6,7-diol (CID 69284389) is 2-benzyl-3-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-6,7-diol.
What is the SMILES notation for 2-benzyl-3-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-6,7-diol?
The canonical SMILES for 2-benzyl-3-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-6,7-diol is Oc1cc2c(cc1O)CN(Cc1ccccc1)C(/C=C/c1ccccc1)C2.
What is the InChIKey of 2-benzyl-3-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-6,7-diol?
The InChIKey is KJDULHFVQMQZBS-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H23NO2/c26-23-14-20-13-22(12-11-18-7-3-1-4-8-18)25(17-21(20)15-24(23)27)16-19-9-5-2-6-10-19/h1-12,14-15,22,26-27H,13,16-17H2/b12-11+.
What are the key properties of 2-benzyl-3-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-6,7-diol?
2-benzyl-3-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-6,7-diol has a molecular weight of 357.45 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-6,7-diol is sourced from PubChem (CID 69284389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).