methyl 4-[3-[3-(6-methyl-2-pyridinyl)propoxy]-3-oxoprop-1-enyl]benzoate

C20H21NO4 — CID 76856623

IUPACmethyl 4-[3-[3-(6-methyl-2-pyridinyl)propoxy]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)OCCCc2cccc(C)n2)cc1
InChIInChI=1S/C20H21NO4/c1-15-5-3-6-18(21-15)7-4-14-25-19(22)13-10-16-8-11-17(12-9-16)20(23)24-2/h3,5-6,8-13H,4,7,14H2,1-2H3
InChIKeyOLBYOQBPTKYRJQ-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.37
Rot. Bonds7

About methyl 4-[3-[3-(6-methyl-2-pyridinyl)propoxy]-3-oxoprop-1-enyl]benzoate

methyl 4-[3-[3-(6-methyl-2-pyridinyl)propoxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 76856623) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl 4-[3-[3-(6-methyl-2-pyridinyl)propoxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[3-(6-methyl-2-pyridinyl)propoxy]-3-oxoprop-1-enyl]benzoate
PubChem CID76856623
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namemethyl 4-[3-[3-(6-methyl-2-pyridinyl)propoxy]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)OCCCc2cccc(C)n2)cc1
InChIInChI=1S/C20H21NO4/c1-15-5-3-6-18(21-15)7-4-14-25-19(22)13-10-16-8-11-17(12-9-16)20(23)24-2/h3,5-6,8-13H,4,7,14H2,1-2H3
InChIKeyOLBYOQBPTKYRJQ-UHFFFAOYSA-N
XLogP3.37
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[3-(6-methyl-2-pyridinyl)propoxy]-3-oxoprop-1-enyl]benzoate with MolForge

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Related Compounds

methyl 4-[(E)-3-(4-methoxybutoxy)-3-oxoprop-1-enyl]benzoate
CID 60562730
methyl 4-[3-oxo-3-(2-propan-2-yloxyethoxy)prop-1-enyl]benzoate
CID 75851002
3-(6-methyl-2-pyridinyl)propyl 3-acetamido-4-fluorobenzoate
CID 60564285
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134
3-phenylpropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 6234129
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
methyl 4-[(E)-3-(3-acetylphenoxy)-3-oxoprop-1-enyl]benzoate
CID 8840169
methyl 4-[(E)-3-[2-[4-(dimethylsulfamoyl)phenoxy]ethoxy]-3-oxoprop-1-enyl]benzoate
CID 39601554
methyl 4-[[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate
CID 7861480
methyl 4-[3-[(2-methylquinolin-8-yl)amino]-3-oxoprop-1-enyl]benzoate
CID 72685101
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[3-(6-methyl-2-pyridinyl)propoxy]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[3-[3-(6-methyl-2-pyridinyl)propoxy]-3-oxoprop-1-enyl]benzoate (CID 76856623) is methyl 4-[3-[3-(6-methyl-2-pyridinyl)propoxy]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[3-[3-(6-methyl-2-pyridinyl)propoxy]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[3-[3-(6-methyl-2-pyridinyl)propoxy]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(C=CC(=O)OCCCc2cccc(C)n2)cc1.
What is the InChIKey of methyl 4-[3-[3-(6-methyl-2-pyridinyl)propoxy]-3-oxoprop-1-enyl]benzoate?
The InChIKey is OLBYOQBPTKYRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-15-5-3-6-18(21-15)7-4-14-25-19(22)13-10-16-8-11-17(12-9-16)20(23)24-2/h3,5-6,8-13H,4,7,14H2,1-2H3.
What are the key properties of methyl 4-[3-[3-(6-methyl-2-pyridinyl)propoxy]-3-oxoprop-1-enyl]benzoate?
methyl 4-[3-[3-(6-methyl-2-pyridinyl)propoxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 339.39 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[3-(6-methyl-2-pyridinyl)propoxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 76856623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).