ethyl 5-(3-butoxy-3-oxoprop-1-enyl)-2-methoxypyridine-4-carboxylate

C16H21NO5 — CID 153407762

IUPACethyl 5-(3-butoxy-3-oxoprop-1-enyl)-2-methoxypyridine-4-carboxylate
SMILESCCCCOC(=O)C=Cc1cnc(OC)cc1C(=O)OCC
InChIInChI=1S/C16H21NO5/c1-4-6-9-22-15(18)8-7-12-11-17-14(20-3)10-13(12)16(19)21-5-2/h7-8,10-11H,4-6,9H2,1-3H3
InChIKeyCNTLVIYQONGCHE-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.62
Rot. Bonds8

About ethyl 5-(3-butoxy-3-oxoprop-1-enyl)-2-methoxypyridine-4-carboxylate

ethyl 5-(3-butoxy-3-oxoprop-1-enyl)-2-methoxypyridine-4-carboxylate (PubChem CID 153407762) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 5-(3-butoxy-3-oxoprop-1-enyl)-2-methoxypyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-butoxy-3-oxoprop-1-enyl)-2-methoxypyridine-4-carboxylate
PubChem CID153407762
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Nameethyl 5-(3-butoxy-3-oxoprop-1-enyl)-2-methoxypyridine-4-carboxylate
SMILESCCCCOC(=O)C=Cc1cnc(OC)cc1C(=O)OCC
InChIInChI=1S/C16H21NO5/c1-4-6-9-22-15(18)8-7-12-11-17-14(20-3)10-13(12)16(19)21-5-2/h7-8,10-11H,4-6,9H2,1-3H3
InChIKeyCNTLVIYQONGCHE-UHFFFAOYSA-N
XLogP2.62
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 70069057
octyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 175047565
butyl 3-(2-acetamido-4-methoxyphenyl)prop-2-enoate
CID 76742238
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
ethyl (E)-3-(5-methoxy-2-methyl-3-pyridinyl)prop-2-enoate
CID 142796744
ethyl 3-[2-(hydrazinecarbonyl)-4-methoxyphenyl]prop-2-enoate
CID 169481027
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
butyl 2-aminobenzoate;ethyl 2-aminobenzoate;methyl 3-phenylprop-2-enoate
CID 67780532
butyl 3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 66733763
ethyl (E)-3-(2-amino-4-methoxypyrimidin-5-yl)prop-2-enoate
CID 164908029

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-butoxy-3-oxoprop-1-enyl)-2-methoxypyridine-4-carboxylate?
The IUPAC name of ethyl 5-(3-butoxy-3-oxoprop-1-enyl)-2-methoxypyridine-4-carboxylate (CID 153407762) is ethyl 5-(3-butoxy-3-oxoprop-1-enyl)-2-methoxypyridine-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-butoxy-3-oxoprop-1-enyl)-2-methoxypyridine-4-carboxylate?
The canonical SMILES for ethyl 5-(3-butoxy-3-oxoprop-1-enyl)-2-methoxypyridine-4-carboxylate is CCCCOC(=O)C=Cc1cnc(OC)cc1C(=O)OCC.
What is the InChIKey of ethyl 5-(3-butoxy-3-oxoprop-1-enyl)-2-methoxypyridine-4-carboxylate?
The InChIKey is CNTLVIYQONGCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-4-6-9-22-15(18)8-7-12-11-17-14(20-3)10-13(12)16(19)21-5-2/h7-8,10-11H,4-6,9H2,1-3H3.
What are the key properties of ethyl 5-(3-butoxy-3-oxoprop-1-enyl)-2-methoxypyridine-4-carboxylate?
ethyl 5-(3-butoxy-3-oxoprop-1-enyl)-2-methoxypyridine-4-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-butoxy-3-oxoprop-1-enyl)-2-methoxypyridine-4-carboxylate is sourced from PubChem (CID 153407762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).