2-(3,4-dihydro-2H-quinolin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride

C17H18ClNO3 — CID 25067499

IUPAC2-(3,4-dihydro-2H-quinolin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride
SMILESCl.O=C(CN1CCCc2ccccc21)c1ccc(O)c(O)c1
InChIInChI=1S/C17H17NO3.ClH/c19-15-8-7-13(10-16(15)20)17(21)11-18-9-3-5-12-4-1-2-6-14(12)18;/h1-2,4,6-8,10,19-20H,3,5,9,11H2;1H
InChIKeyDJQHSECHSDBICZ-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.16
Rot. Bonds3

About 2-(3,4-dihydro-2H-quinolin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride

2-(3,4-dihydro-2H-quinolin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride (PubChem CID 25067499) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-quinolin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-quinolin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride
PubChem CID25067499
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name2-(3,4-dihydro-2H-quinolin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride
SMILESCl.O=C(CN1CCCc2ccccc21)c1ccc(O)c(O)c1
InChIInChI=1S/C17H17NO3.ClH/c19-15-8-7-13(10-16(15)20)17(21)11-18-9-3-5-12-4-1-2-6-14(12)18;/h1-2,4,6-8,10,19-20H,3,5,9,11H2;1H
InChIKeyDJQHSECHSDBICZ-UHFFFAOYSA-N
XLogP3.16
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.16
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-(3,4-dihydro-2H-quinolin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride?
The IUPAC name of 2-(3,4-dihydro-2H-quinolin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride (CID 25067499) is 2-(3,4-dihydro-2H-quinolin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride.
What is the SMILES notation for 2-(3,4-dihydro-2H-quinolin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride?
The canonical SMILES for 2-(3,4-dihydro-2H-quinolin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride is Cl.O=C(CN1CCCc2ccccc21)c1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydro-2H-quinolin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride?
The InChIKey is DJQHSECHSDBICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3.ClH/c19-15-8-7-13(10-16(15)20)17(21)11-18-9-3-5-12-4-1-2-6-14(12)18;/h1-2,4,6-8,10,19-20H,3,5,9,11H2;1H.
What are the key properties of 2-(3,4-dihydro-2H-quinolin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride?
2-(3,4-dihydro-2H-quinolin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride has a molecular weight of 319.79 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-quinolin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride is sourced from PubChem (CID 25067499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).