1-[6-hydroxy-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one

C20H20N2O3 — CID 10042634

IUPAC1-[6-hydroxy-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2ccc(O)cc2c1Nc1ccc(O)cc1C
InChIInChI=1S/C20H20N2O3/c1-3-4-19(25)16-11-21-18-8-6-14(24)10-15(18)20(16)22-17-7-5-13(23)9-12(17)2/h5-11,23-24H,3-4H2,1-2H3,(H,21,22)
InChIKeyYLRWNEQKKMMDOM-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.68
Rot. Bonds5

About 1-[6-hydroxy-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one

1-[6-hydroxy-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one (PubChem CID 10042634) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-[6-hydroxy-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[6-hydroxy-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one
PubChem CID10042634
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name1-[6-hydroxy-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2ccc(O)cc2c1Nc1ccc(O)cc1C
InChIInChI=1S/C20H20N2O3/c1-3-4-19(25)16-11-21-18-8-6-14(24)10-15(18)20(16)22-17-7-5-13(23)9-12(17)2/h5-11,23-24H,3-4H2,1-2H3,(H,21,22)
InChIKeyYLRWNEQKKMMDOM-UHFFFAOYSA-N
XLogP4.68
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-hydroxy-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one?
The IUPAC name of 1-[6-hydroxy-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one (CID 10042634) is 1-[6-hydroxy-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[6-hydroxy-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[6-hydroxy-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2ccc(O)cc2c1Nc1ccc(O)cc1C.
What is the InChIKey of 1-[6-hydroxy-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one?
The InChIKey is YLRWNEQKKMMDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-3-4-19(25)16-11-21-18-8-6-14(24)10-15(18)20(16)22-17-7-5-13(23)9-12(17)2/h5-11,23-24H,3-4H2,1-2H3,(H,21,22).
What are the key properties of 1-[6-hydroxy-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one?
1-[6-hydroxy-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one has a molecular weight of 336.39 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-hydroxy-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one is sourced from PubChem (CID 10042634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).