[(E)-but-2-enyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate

C17H19NO3 — CID 55563291

IUPAC[(E)-but-2-enyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
SMILESC/C=C/COC(=O)c1c(COC)nc2ccccc2c1C
InChIInChI=1S/C17H19NO3/c1-4-5-10-21-17(19)16-12(2)13-8-6-7-9-14(13)18-15(16)11-20-3/h4-9H,10-11H2,1-3H3/b5-4+
InChIKeyOJVGVUJAOYAKCC-SNAWJCMRSA-N
MW285.34 g/mol
LogP3.42
Rot. Bonds5

About [(E)-but-2-enyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate

[(E)-but-2-enyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate (PubChem CID 55563291) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is [(E)-but-2-enyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
PubChem CID55563291
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name[(E)-but-2-enyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
SMILESC/C=C/COC(=O)c1c(COC)nc2ccccc2c1C
InChIInChI=1S/C17H19NO3/c1-4-5-10-21-17(19)16-12(2)13-8-6-7-9-14(13)18-15(16)11-20-3/h4-9H,10-11H2,1-3H3/b5-4+
InChIKeyOJVGVUJAOYAKCC-SNAWJCMRSA-N
XLogP3.42
TPSA48.42 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 ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-phenylprop-2-enyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 46511818
benzyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144423
[2-(methylamino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18149529
[2-(N-methylanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144426
3-cyanopropyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 46574583
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144482
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144453
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 55536995
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 55506897
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 30344284
ethyl 2-[(4-formylbenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate
CID 4853451
[2-(3-nitroanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144447

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate?
The IUPAC name of [(E)-but-2-enyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate (CID 55563291) is [(E)-but-2-enyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate.
What is the SMILES notation for [(E)-but-2-enyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate?
The canonical SMILES for [(E)-but-2-enyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate is C/C=C/COC(=O)c1c(COC)nc2ccccc2c1C.
What is the InChIKey of [(E)-but-2-enyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate?
The InChIKey is OJVGVUJAOYAKCC-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H19NO3/c1-4-5-10-21-17(19)16-12(2)13-8-6-7-9-14(13)18-15(16)11-20-3/h4-9H,10-11H2,1-3H3/b5-4+.
What are the key properties of [(E)-but-2-enyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate?
[(E)-but-2-enyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 55563291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).