2-[[4-(3-methylbut-2-enoxy)quinolin-2-yl]amino]-1,3-dioxane-4,6-dione

C18H18N2O5 — CID 150155139

IUPAC2-[[4-(3-methylbut-2-enoxy)quinolin-2-yl]amino]-1,3-dioxane-4,6-dione
SMILESCC(C)=CCOc1cc(NC2OC(=O)CC(=O)O2)nc2ccccc12
InChIInChI=1S/C18H18N2O5/c1-11(2)7-8-23-14-9-15(19-13-6-4-3-5-12(13)14)20-18-24-16(21)10-17(22)25-18/h3-7,9,18H,8,10H2,1-2H3,(H,19,20)
InChIKeyFGBPMCDPQSVVON-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.77
Rot. Bonds5

About 2-[[4-(3-methylbut-2-enoxy)quinolin-2-yl]amino]-1,3-dioxane-4,6-dione

2-[[4-(3-methylbut-2-enoxy)quinolin-2-yl]amino]-1,3-dioxane-4,6-dione (PubChem CID 150155139) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-[[4-(3-methylbut-2-enoxy)quinolin-2-yl]amino]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-[[4-(3-methylbut-2-enoxy)quinolin-2-yl]amino]-1,3-dioxane-4,6-dione
PubChem CID150155139
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name2-[[4-(3-methylbut-2-enoxy)quinolin-2-yl]amino]-1,3-dioxane-4,6-dione
SMILESCC(C)=CCOc1cc(NC2OC(=O)CC(=O)O2)nc2ccccc12
InChIInChI=1S/C18H18N2O5/c1-11(2)7-8-23-14-9-15(19-13-6-4-3-5-12(13)14)20-18-24-16(21)10-17(22)25-18/h3-7,9,18H,8,10H2,1-2H3,(H,19,20)
InChIKeyFGBPMCDPQSVVON-UHFFFAOYSA-N
XLogP2.77
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methylbut-2-enoxy)quinolin-2-yl]amino]-1,3-dioxane-4,6-dione?
The IUPAC name of 2-[[4-(3-methylbut-2-enoxy)quinolin-2-yl]amino]-1,3-dioxane-4,6-dione (CID 150155139) is 2-[[4-(3-methylbut-2-enoxy)quinolin-2-yl]amino]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-[[4-(3-methylbut-2-enoxy)quinolin-2-yl]amino]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-[[4-(3-methylbut-2-enoxy)quinolin-2-yl]amino]-1,3-dioxane-4,6-dione is CC(C)=CCOc1cc(NC2OC(=O)CC(=O)O2)nc2ccccc12.
What is the InChIKey of 2-[[4-(3-methylbut-2-enoxy)quinolin-2-yl]amino]-1,3-dioxane-4,6-dione?
The InChIKey is FGBPMCDPQSVVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-11(2)7-8-23-14-9-15(19-13-6-4-3-5-12(13)14)20-18-24-16(21)10-17(22)25-18/h3-7,9,18H,8,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[[4-(3-methylbut-2-enoxy)quinolin-2-yl]amino]-1,3-dioxane-4,6-dione?
2-[[4-(3-methylbut-2-enoxy)quinolin-2-yl]amino]-1,3-dioxane-4,6-dione has a molecular weight of 342.35 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methylbut-2-enoxy)quinolin-2-yl]amino]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 150155139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).