[acetyloxy-(1-benzyl-4-methoxy-6-methyl-2-oxoquinolin-3-yl)methyl] acetate

C23H23NO6 — CID 5274959

IUPAC[acetyloxy-(1-benzyl-4-methoxy-6-methyl-2-oxoquinolin-3-yl)methyl] acetate
SMILESCOc1c(C(OC(C)=O)OC(C)=O)c(=O)n(Cc2ccccc2)c2ccc(C)cc12
InChIInChI=1S/C23H23NO6/c1-14-10-11-19-18(12-14)21(28-4)20(23(29-15(2)25)30-16(3)26)22(27)24(19)13-17-8-6-5-7-9-17/h5-12,23H,13H2,1-4H3
InChIKeyUHVHIDIZNKSSMV-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.49
Rot. Bonds6

About [acetyloxy-(1-benzyl-4-methoxy-6-methyl-2-oxoquinolin-3-yl)methyl] acetate

[acetyloxy-(1-benzyl-4-methoxy-6-methyl-2-oxoquinolin-3-yl)methyl] acetate (PubChem CID 5274959) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is [acetyloxy-(1-benzyl-4-methoxy-6-methyl-2-oxoquinolin-3-yl)methyl] acetate.

Molecular Properties

Compound Name[acetyloxy-(1-benzyl-4-methoxy-6-methyl-2-oxoquinolin-3-yl)methyl] acetate
PubChem CID5274959
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name[acetyloxy-(1-benzyl-4-methoxy-6-methyl-2-oxoquinolin-3-yl)methyl] acetate
SMILESCOc1c(C(OC(C)=O)OC(C)=O)c(=O)n(Cc2ccccc2)c2ccc(C)cc12
InChIInChI=1S/C23H23NO6/c1-14-10-11-19-18(12-14)21(28-4)20(23(29-15(2)25)30-16(3)26)22(27)24(19)13-17-8-6-5-7-9-17/h5-12,23H,13H2,1-4H3
InChIKeyUHVHIDIZNKSSMV-UHFFFAOYSA-N
XLogP3.49
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [acetyloxy-(1-benzyl-4-methoxy-6-methyl-2-oxoquinolin-3-yl)methyl] acetate?
The IUPAC name of [acetyloxy-(1-benzyl-4-methoxy-6-methyl-2-oxoquinolin-3-yl)methyl] acetate (CID 5274959) is [acetyloxy-(1-benzyl-4-methoxy-6-methyl-2-oxoquinolin-3-yl)methyl] acetate.
What is the SMILES notation for [acetyloxy-(1-benzyl-4-methoxy-6-methyl-2-oxoquinolin-3-yl)methyl] acetate?
The canonical SMILES for [acetyloxy-(1-benzyl-4-methoxy-6-methyl-2-oxoquinolin-3-yl)methyl] acetate is COc1c(C(OC(C)=O)OC(C)=O)c(=O)n(Cc2ccccc2)c2ccc(C)cc12.
What is the InChIKey of [acetyloxy-(1-benzyl-4-methoxy-6-methyl-2-oxoquinolin-3-yl)methyl] acetate?
The InChIKey is UHVHIDIZNKSSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-14-10-11-19-18(12-14)21(28-4)20(23(29-15(2)25)30-16(3)26)22(27)24(19)13-17-8-6-5-7-9-17/h5-12,23H,13H2,1-4H3.
What are the key properties of [acetyloxy-(1-benzyl-4-methoxy-6-methyl-2-oxoquinolin-3-yl)methyl] acetate?
[acetyloxy-(1-benzyl-4-methoxy-6-methyl-2-oxoquinolin-3-yl)methyl] acetate has a molecular weight of 409.44 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-(1-benzyl-4-methoxy-6-methyl-2-oxoquinolin-3-yl)methyl] acetate is sourced from PubChem (CID 5274959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).