6-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-N-(3-hydroxyphenyl)-2,4-dioxohex-5-enamide

C21H16N2O6 — CID 54704033

IUPAC6-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-N-(3-hydroxyphenyl)-2,4-dioxohex-5-enamide
SMILESO=C(C=Cc1c(O)c2ccccc2[nH]c1=O)CC(=O)C(=O)Nc1cccc(O)c1
InChIInChI=1S/C21H16N2O6/c24-13-5-3-4-12(10-13)22-21(29)18(26)11-14(25)8-9-16-19(27)15-6-1-2-7-17(15)23-20(16)28/h1-10,24H,11H2,(H,22,29)(H2,23,27,28)
InChIKeyXIWXNBKRFZXUMO-UHFFFAOYSA-N
MW392.37 g/mol
LogP2.12
Rot. Bonds6

About 6-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-N-(3-hydroxyphenyl)-2,4-dioxohex-5-enamide

6-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-N-(3-hydroxyphenyl)-2,4-dioxohex-5-enamide (PubChem CID 54704033) has the molecular formula C21H16N2O6 and a molecular weight of 392.37 g/mol. Its IUPAC name is 6-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-N-(3-hydroxyphenyl)-2,4-dioxohex-5-enamide.

Molecular Properties

Compound Name6-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-N-(3-hydroxyphenyl)-2,4-dioxohex-5-enamide
PubChem CID54704033
Molecular FormulaC21H16N2O6
Molecular Weight392.37 g/mol
Exact Mass392.10
IUPAC Name6-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-N-(3-hydroxyphenyl)-2,4-dioxohex-5-enamide
SMILESO=C(C=Cc1c(O)c2ccccc2[nH]c1=O)CC(=O)C(=O)Nc1cccc(O)c1
InChIInChI=1S/C21H16N2O6/c24-13-5-3-4-12(10-13)22-21(29)18(26)11-14(25)8-9-16-19(27)15-6-1-2-7-17(15)23-20(16)28/h1-10,24H,11H2,(H,22,29)(H2,23,27,28)
InChIKeyXIWXNBKRFZXUMO-UHFFFAOYSA-N
XLogP2.12
TPSA136.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-N-(3-hydroxyphenyl)-2,4-dioxohex-5-enamide?
The IUPAC name of 6-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-N-(3-hydroxyphenyl)-2,4-dioxohex-5-enamide (CID 54704033) is 6-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-N-(3-hydroxyphenyl)-2,4-dioxohex-5-enamide.
What is the SMILES notation for 6-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-N-(3-hydroxyphenyl)-2,4-dioxohex-5-enamide?
The canonical SMILES for 6-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-N-(3-hydroxyphenyl)-2,4-dioxohex-5-enamide is O=C(C=Cc1c(O)c2ccccc2[nH]c1=O)CC(=O)C(=O)Nc1cccc(O)c1.
What is the InChIKey of 6-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-N-(3-hydroxyphenyl)-2,4-dioxohex-5-enamide?
The InChIKey is XIWXNBKRFZXUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O6/c24-13-5-3-4-12(10-13)22-21(29)18(26)11-14(25)8-9-16-19(27)15-6-1-2-7-17(15)23-20(16)28/h1-10,24H,11H2,(H,22,29)(H2,23,27,28).
What are the key properties of 6-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-N-(3-hydroxyphenyl)-2,4-dioxohex-5-enamide?
6-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-N-(3-hydroxyphenyl)-2,4-dioxohex-5-enamide has a molecular weight of 392.37 g/mol, XLogP of 2.12, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-N-(3-hydroxyphenyl)-2,4-dioxohex-5-enamide is sourced from PubChem (CID 54704033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).