2-[(8-hydroxyquinolin-2-yl)methyl]-1-phenylbutane-1,3-dione

C20H17NO3 — CID 177402828

IUPAC2-[(8-hydroxyquinolin-2-yl)methyl]-1-phenylbutane-1,3-dione
SMILESCC(=O)C(Cc1ccc2cccc(O)c2n1)C(=O)c1ccccc1
InChIInChI=1S/C20H17NO3/c1-13(22)17(20(24)15-6-3-2-4-7-15)12-16-11-10-14-8-5-9-18(23)19(14)21-16/h2-11,17,23H,12H2,1H3
InChIKeyQIWUUAWXTIOCPQ-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.57
Rot. Bonds5

About 2-[(8-hydroxyquinolin-2-yl)methyl]-1-phenylbutane-1,3-dione

2-[(8-hydroxyquinolin-2-yl)methyl]-1-phenylbutane-1,3-dione (PubChem CID 177402828) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[(8-hydroxyquinolin-2-yl)methyl]-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name2-[(8-hydroxyquinolin-2-yl)methyl]-1-phenylbutane-1,3-dione
PubChem CID177402828
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name2-[(8-hydroxyquinolin-2-yl)methyl]-1-phenylbutane-1,3-dione
SMILESCC(=O)C(Cc1ccc2cccc(O)c2n1)C(=O)c1ccccc1
InChIInChI=1S/C20H17NO3/c1-13(22)17(20(24)15-6-3-2-4-7-15)12-16-11-10-14-8-5-9-18(23)19(14)21-16/h2-11,17,23H,12H2,1H3
InChIKeyQIWUUAWXTIOCPQ-UHFFFAOYSA-N
XLogP3.57
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-hydroxyquinolin-2-yl)methyl]-1-phenylbutane-1,3-dione?
The IUPAC name of 2-[(8-hydroxyquinolin-2-yl)methyl]-1-phenylbutane-1,3-dione (CID 177402828) is 2-[(8-hydroxyquinolin-2-yl)methyl]-1-phenylbutane-1,3-dione.
What is the SMILES notation for 2-[(8-hydroxyquinolin-2-yl)methyl]-1-phenylbutane-1,3-dione?
The canonical SMILES for 2-[(8-hydroxyquinolin-2-yl)methyl]-1-phenylbutane-1,3-dione is CC(=O)C(Cc1ccc2cccc(O)c2n1)C(=O)c1ccccc1.
What is the InChIKey of 2-[(8-hydroxyquinolin-2-yl)methyl]-1-phenylbutane-1,3-dione?
The InChIKey is QIWUUAWXTIOCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-13(22)17(20(24)15-6-3-2-4-7-15)12-16-11-10-14-8-5-9-18(23)19(14)21-16/h2-11,17,23H,12H2,1H3.
What are the key properties of 2-[(8-hydroxyquinolin-2-yl)methyl]-1-phenylbutane-1,3-dione?
2-[(8-hydroxyquinolin-2-yl)methyl]-1-phenylbutane-1,3-dione has a molecular weight of 319.36 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-hydroxyquinolin-2-yl)methyl]-1-phenylbutane-1,3-dione is sourced from PubChem (CID 177402828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).