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

C23H22ClNO3 — CID 69284392

IUPAC2-benzyl-3-[(4-chlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol
SMILESOc1cc2c(cc1O)CN(Cc1ccccc1)C(COc1ccc(Cl)cc1)C2
InChIInChI=1S/C23H22ClNO3/c24-19-6-8-21(9-7-19)28-15-20-10-17-11-22(26)23(27)12-18(17)14-25(20)13-16-4-2-1-3-5-16/h1-9,11-12,20,26-27H,10,13-15H2
InChIKeyNZLFPPGUBLNIIE-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.76
Rot. Bonds5

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

2-benzyl-3-[(4-chlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol (PubChem CID 69284392) has the molecular formula C23H22ClNO3 and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-benzyl-3-[(4-chlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol.

Molecular Properties

Compound Name2-benzyl-3-[(4-chlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol
PubChem CID69284392
Molecular FormulaC23H22ClNO3
Molecular Weight395.89 g/mol
Exact Mass395.13
IUPAC Name2-benzyl-3-[(4-chlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol
SMILESOc1cc2c(cc1O)CN(Cc1ccccc1)C(COc1ccc(Cl)cc1)C2
InChIInChI=1S/C23H22ClNO3/c24-19-6-8-21(9-7-19)28-15-20-10-17-11-22(26)23(27)12-18(17)14-25(20)13-16-4-2-1-3-5-16/h1-9,11-12,20,26-27H,10,13-15H2
InChIKeyNZLFPPGUBLNIIE-UHFFFAOYSA-N
XLogP4.76
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-chlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol?
The IUPAC name of 2-benzyl-3-[(4-chlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol (CID 69284392) is 2-benzyl-3-[(4-chlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol.
What is the SMILES notation for 2-benzyl-3-[(4-chlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol?
The canonical SMILES for 2-benzyl-3-[(4-chlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol is Oc1cc2c(cc1O)CN(Cc1ccccc1)C(COc1ccc(Cl)cc1)C2.
What is the InChIKey of 2-benzyl-3-[(4-chlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol?
The InChIKey is NZLFPPGUBLNIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO3/c24-19-6-8-21(9-7-19)28-15-20-10-17-11-22(26)23(27)12-18(17)14-25(20)13-16-4-2-1-3-5-16/h1-9,11-12,20,26-27H,10,13-15H2.
What are the key properties of 2-benzyl-3-[(4-chlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol?
2-benzyl-3-[(4-chlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol has a molecular weight of 395.89 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(4-chlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol is sourced from PubChem (CID 69284392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).