[(2S)-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl] acetate

C18H21NO4 — CID 10663149

IUPAC[(2S)-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl] acetate
SMILESC=C(C)[C@H](Cc1c(OC)c2ccccc2n(C)c1=O)OC(C)=O
InChIInChI=1S/C18H21NO4/c1-11(2)16(23-12(3)20)10-14-17(22-5)13-8-6-7-9-15(13)19(4)18(14)21/h6-9,16H,1,10H2,2-5H3/t16-/m0/s1
InChIKeyIMKUHLXTRHRPOE-INIZCTEOSA-N
MW315.37 g/mol
LogP2.60
Rot. Bonds5

About [(2S)-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl] acetate

[(2S)-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl] acetate (PubChem CID 10663149) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(2S)-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl] acetate
PubChem CID10663149
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name[(2S)-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl] acetate
SMILESC=C(C)[C@H](Cc1c(OC)c2ccccc2n(C)c1=O)OC(C)=O
InChIInChI=1S/C18H21NO4/c1-11(2)16(23-12(3)20)10-14-17(22-5)13-8-6-7-9-15(13)19(4)18(14)21/h6-9,16H,1,10H2,2-5H3/t16-/m0/s1
InChIKeyIMKUHLXTRHRPOE-INIZCTEOSA-N
XLogP2.60
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl] acetate?
The IUPAC name of [(2S)-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl] acetate (CID 10663149) is [(2S)-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl] acetate.
What is the SMILES notation for [(2S)-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl] acetate?
The canonical SMILES for [(2S)-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl] acetate is C=C(C)[C@H](Cc1c(OC)c2ccccc2n(C)c1=O)OC(C)=O.
What is the InChIKey of [(2S)-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl] acetate?
The InChIKey is IMKUHLXTRHRPOE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21NO4/c1-11(2)16(23-12(3)20)10-14-17(22-5)13-8-6-7-9-15(13)19(4)18(14)21/h6-9,16H,1,10H2,2-5H3/t16-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl] acetate?
[(2S)-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl] acetate has a molecular weight of 315.37 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl] acetate is sourced from PubChem (CID 10663149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).