butyl (E)-3-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate

C17H19NO3 — CID 135057965

IUPACbutyl (E)-3-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cc2ccccc2n(C)c1=O
InChIInChI=1S/C17H19NO3/c1-3-4-11-21-16(19)10-9-14-12-13-7-5-6-8-15(13)18(2)17(14)20/h5-10,12H,3-4,11H2,1-2H3/b10-9+
InChIKeyILMZCMLTTFDLJS-MDZDMXLPSA-N
MW285.34 g/mol
LogP2.89
Rot. Bonds5

About butyl (E)-3-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate

butyl (E)-3-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate (PubChem CID 135057965) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is butyl (E)-3-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate
PubChem CID135057965
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Namebutyl (E)-3-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cc2ccccc2n(C)c1=O
InChIInChI=1S/C17H19NO3/c1-3-4-11-21-16(19)10-9-14-12-13-7-5-6-8-15(13)18(2)17(14)20/h5-10,12H,3-4,11H2,1-2H3/b10-9+
InChIKeyILMZCMLTTFDLJS-MDZDMXLPSA-N
XLogP2.89
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butyl (E)-3-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate?
The IUPAC name of butyl (E)-3-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate (CID 135057965) is butyl (E)-3-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate.
What is the SMILES notation for butyl (E)-3-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate?
The canonical SMILES for butyl (E)-3-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate is CCCCOC(=O)/C=C/c1cc2ccccc2n(C)c1=O.
What is the InChIKey of butyl (E)-3-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate?
The InChIKey is ILMZCMLTTFDLJS-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H19NO3/c1-3-4-11-21-16(19)10-9-14-12-13-7-5-6-8-15(13)18(2)17(14)20/h5-10,12H,3-4,11H2,1-2H3/b10-9+.
What are the key properties of butyl (E)-3-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate?
butyl (E)-3-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate has a molecular weight of 285.34 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate is sourced from PubChem (CID 135057965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).