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

C21H27NO6 — CID 5274957

IUPAC[acetyloxy-(1-hexyl-4-methoxy-2-oxoquinolin-3-yl)methyl] acetate
SMILESCCCCCCn1c(=O)c(C(OC(C)=O)OC(C)=O)c(OC)c2ccccc21
InChIInChI=1S/C21H27NO6/c1-5-6-7-10-13-22-17-12-9-8-11-16(17)19(26-4)18(20(22)25)21(27-14(2)23)28-15(3)24/h8-9,11-12,21H,5-7,10,13H2,1-4H3
InChIKeyRSHKVFHVAWRGNO-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.72
Rot. Bonds9

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

[acetyloxy-(1-hexyl-4-methoxy-2-oxoquinolin-3-yl)methyl] acetate (PubChem CID 5274957) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is [acetyloxy-(1-hexyl-4-methoxy-2-oxoquinolin-3-yl)methyl] acetate.

Molecular Properties

Compound Name[acetyloxy-(1-hexyl-4-methoxy-2-oxoquinolin-3-yl)methyl] acetate
PubChem CID5274957
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name[acetyloxy-(1-hexyl-4-methoxy-2-oxoquinolin-3-yl)methyl] acetate
SMILESCCCCCCn1c(=O)c(C(OC(C)=O)OC(C)=O)c(OC)c2ccccc21
InChIInChI=1S/C21H27NO6/c1-5-6-7-10-13-22-17-12-9-8-11-16(17)19(26-4)18(20(22)25)21(27-14(2)23)28-15(3)24/h8-9,11-12,21H,5-7,10,13H2,1-4H3
InChIKeyRSHKVFHVAWRGNO-UHFFFAOYSA-N
XLogP3.72
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexyl-4-methoxy-2-oxoquinolin-3-yl)methyl] acetate?
The IUPAC name of [acetyloxy-(1-hexyl-4-methoxy-2-oxoquinolin-3-yl)methyl] acetate (CID 5274957) is [acetyloxy-(1-hexyl-4-methoxy-2-oxoquinolin-3-yl)methyl] acetate.
What is the SMILES notation for [acetyloxy-(1-hexyl-4-methoxy-2-oxoquinolin-3-yl)methyl] acetate?
The canonical SMILES for [acetyloxy-(1-hexyl-4-methoxy-2-oxoquinolin-3-yl)methyl] acetate is CCCCCCn1c(=O)c(C(OC(C)=O)OC(C)=O)c(OC)c2ccccc21.
What is the InChIKey of [acetyloxy-(1-hexyl-4-methoxy-2-oxoquinolin-3-yl)methyl] acetate?
The InChIKey is RSHKVFHVAWRGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6/c1-5-6-7-10-13-22-17-12-9-8-11-16(17)19(26-4)18(20(22)25)21(27-14(2)23)28-15(3)24/h8-9,11-12,21H,5-7,10,13H2,1-4H3.
What are the key properties of [acetyloxy-(1-hexyl-4-methoxy-2-oxoquinolin-3-yl)methyl] acetate?
[acetyloxy-(1-hexyl-4-methoxy-2-oxoquinolin-3-yl)methyl] acetate has a molecular weight of 389.45 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-(1-hexyl-4-methoxy-2-oxoquinolin-3-yl)methyl] acetate is sourced from PubChem (CID 5274957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).