methyl 3-[6-(2-methylphenyl)quinolin-3-yl]but-2-enoate

C21H19NO2 — CID 66579090

IUPACmethyl 3-[6-(2-methylphenyl)quinolin-3-yl]but-2-enoate
SMILESCOC(=O)C=C(C)c1cnc2ccc(-c3ccccc3C)cc2c1
InChIInChI=1S/C21H19NO2/c1-14-6-4-5-7-19(14)16-8-9-20-17(11-16)12-18(13-22-20)15(2)10-21(23)24-3/h4-13H,1-3H3
InChIKeyUNYACIKCIANNLR-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.79
Rot. Bonds3

About methyl 3-[6-(2-methylphenyl)quinolin-3-yl]but-2-enoate

methyl 3-[6-(2-methylphenyl)quinolin-3-yl]but-2-enoate (PubChem CID 66579090) has the molecular formula C21H19NO2 and a molecular weight of 317.39 g/mol. Its IUPAC name is methyl 3-[6-(2-methylphenyl)quinolin-3-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl 3-[6-(2-methylphenyl)quinolin-3-yl]but-2-enoate
PubChem CID66579090
Molecular FormulaC21H19NO2
Molecular Weight317.39 g/mol
Exact Mass317.14
IUPAC Namemethyl 3-[6-(2-methylphenyl)quinolin-3-yl]but-2-enoate
SMILESCOC(=O)C=C(C)c1cnc2ccc(-c3ccccc3C)cc2c1
InChIInChI=1S/C21H19NO2/c1-14-6-4-5-7-19(14)16-8-9-20-17(11-16)12-18(13-22-20)15(2)10-21(23)24-3/h4-13H,1-3H3
InChIKeyUNYACIKCIANNLR-UHFFFAOYSA-N
XLogP4.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[6-(2-methylphenyl)quinolin-3-yl]but-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

Related Compounds

methyl 3-[6-(2-methylphenyl)quinolin-3-yl]propanoate
CID 53465785
methyl (E)-3-[3-(2-methoxyphenyl)phenyl]but-2-enoate
CID 82543553
methyl 3-naphthalen-2-ylbut-2-enoate
CID 54449907
ethyl (E)-3-quinolin-6-ylbut-2-enoate
CID 18761648
methyl (E)-3-[4-fluoro-3-(2-fluorophenyl)phenyl]but-2-enoate
CID 82543597
dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate
CID 168569545
4-[[6-(2-methylphenyl)quinazolin-2-yl]amino]cyclohexan-1-ol
CID 58829507
3-[4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid
CID 82543496
methyl (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoate
CID 82543714
3-[2-fluoro-5-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid
CID 110447244
(6-methoxyquinolin-3-yl)-phenylmethanone
CID 102416724
methyl (E)-3-[4-fluoro-3-(4-methoxyphenyl)phenyl]but-2-enoate
CID 82543563

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(2-methylphenyl)quinolin-3-yl]but-2-enoate?
The IUPAC name of methyl 3-[6-(2-methylphenyl)quinolin-3-yl]but-2-enoate (CID 66579090) is methyl 3-[6-(2-methylphenyl)quinolin-3-yl]but-2-enoate.
What is the SMILES notation for methyl 3-[6-(2-methylphenyl)quinolin-3-yl]but-2-enoate?
The canonical SMILES for methyl 3-[6-(2-methylphenyl)quinolin-3-yl]but-2-enoate is COC(=O)C=C(C)c1cnc2ccc(-c3ccccc3C)cc2c1.
What is the InChIKey of methyl 3-[6-(2-methylphenyl)quinolin-3-yl]but-2-enoate?
The InChIKey is UNYACIKCIANNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2/c1-14-6-4-5-7-19(14)16-8-9-20-17(11-16)12-18(13-22-20)15(2)10-21(23)24-3/h4-13H,1-3H3.
What are the key properties of methyl 3-[6-(2-methylphenyl)quinolin-3-yl]but-2-enoate?
methyl 3-[6-(2-methylphenyl)quinolin-3-yl]but-2-enoate has a molecular weight of 317.39 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(2-methylphenyl)quinolin-3-yl]but-2-enoate is sourced from PubChem (CID 66579090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).