2-[4-(4-chlorophenyl)-1-hydroxybutyl]-3,4-dihydro-1H-isoquinoline-6,7-diol

C19H22ClNO3 — CID 139566514

IUPAC2-[4-(4-chlorophenyl)-1-hydroxybutyl]-3,4-dihydro-1H-isoquinoline-6,7-diol
SMILESOc1cc2c(cc1O)CN(C(O)CCCc1ccc(Cl)cc1)CC2
InChIInChI=1S/C19H22ClNO3/c20-16-6-4-13(5-7-16)2-1-3-19(24)21-9-8-14-10-17(22)18(23)11-15(14)12-21/h4-7,10-11,19,22-24H,1-3,8-9,12H2
InChIKeyUPHGFJMIKIHELF-UHFFFAOYSA-N
MW347.84 g/mol
LogP3.45
Rot. Bonds5

About 2-[4-(4-chlorophenyl)-1-hydroxybutyl]-3,4-dihydro-1H-isoquinoline-6,7-diol

2-[4-(4-chlorophenyl)-1-hydroxybutyl]-3,4-dihydro-1H-isoquinoline-6,7-diol (PubChem CID 139566514) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1-hydroxybutyl]-3,4-dihydro-1H-isoquinoline-6,7-diol.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-1-hydroxybutyl]-3,4-dihydro-1H-isoquinoline-6,7-diol
PubChem CID139566514
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Name2-[4-(4-chlorophenyl)-1-hydroxybutyl]-3,4-dihydro-1H-isoquinoline-6,7-diol
SMILESOc1cc2c(cc1O)CN(C(O)CCCc1ccc(Cl)cc1)CC2
InChIInChI=1S/C19H22ClNO3/c20-16-6-4-13(5-7-16)2-1-3-19(24)21-9-8-14-10-17(22)18(23)11-15(14)12-21/h4-7,10-11,19,22-24H,1-3,8-9,12H2
InChIKeyUPHGFJMIKIHELF-UHFFFAOYSA-N
XLogP3.45
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 53.45
H-Bond Donors ≤ 53
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-[4-(4-chlorophenyl)-1-hydroxybutyl]-3,4-dihydro-1H-isoquinoline-6,7-diol?
The IUPAC name of 2-[4-(4-chlorophenyl)-1-hydroxybutyl]-3,4-dihydro-1H-isoquinoline-6,7-diol (CID 139566514) is 2-[4-(4-chlorophenyl)-1-hydroxybutyl]-3,4-dihydro-1H-isoquinoline-6,7-diol.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-1-hydroxybutyl]-3,4-dihydro-1H-isoquinoline-6,7-diol?
The canonical SMILES for 2-[4-(4-chlorophenyl)-1-hydroxybutyl]-3,4-dihydro-1H-isoquinoline-6,7-diol is Oc1cc2c(cc1O)CN(C(O)CCCc1ccc(Cl)cc1)CC2.
What is the InChIKey of 2-[4-(4-chlorophenyl)-1-hydroxybutyl]-3,4-dihydro-1H-isoquinoline-6,7-diol?
The InChIKey is UPHGFJMIKIHELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3/c20-16-6-4-13(5-7-16)2-1-3-19(24)21-9-8-14-10-17(22)18(23)11-15(14)12-21/h4-7,10-11,19,22-24H,1-3,8-9,12H2.
What are the key properties of 2-[4-(4-chlorophenyl)-1-hydroxybutyl]-3,4-dihydro-1H-isoquinoline-6,7-diol?
2-[4-(4-chlorophenyl)-1-hydroxybutyl]-3,4-dihydro-1H-isoquinoline-6,7-diol has a molecular weight of 347.84 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-1-hydroxybutyl]-3,4-dihydro-1H-isoquinoline-6,7-diol is sourced from PubChem (CID 139566514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).