ethyl (E)-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)prop-2-enoate

C13H17NO3 — CID 86653694

IUPACethyl (E)-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ncc(C)c(OC)c1C
InChIInChI=1S/C13H17NO3/c1-5-17-12(15)7-6-11-10(3)13(16-4)9(2)8-14-11/h6-8H,5H2,1-4H3/b7-6+
InChIKeyGUMLPTLDQYTWHU-VOTSOKGWSA-N
MW235.28 g/mol
LogP2.28
Rot. Bonds4

About ethyl (E)-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)prop-2-enoate

ethyl (E)-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)prop-2-enoate (PubChem CID 86653694) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl (E)-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)prop-2-enoate
PubChem CID86653694
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl (E)-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ncc(C)c(OC)c1C
InChIInChI=1S/C13H17NO3/c1-5-17-12(15)7-6-11-10(3)13(16-4)9(2)8-14-11/h6-8H,5H2,1-4H3/b7-6+
InChIKeyGUMLPTLDQYTWHU-VOTSOKGWSA-N
XLogP2.28
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-methoxy-3,5-dimethyl-2-pyridinyl)but-3-enoate
CID 76739289
CID 154656989
CID 154656989
ethyl (E)-3-(3-methoxy-2-pyridinyl)prop-2-enoate
CID 15110923
3-chloro-6-methoxypyrazin-2-amine;ethyl (E)-3-(3-amino-5-methoxypyrazin-2-yl)prop-2-enoate
CID 157496465
ethyl 5-amino-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-3-carboxylate
CID 175325699
ethyl (E)-3-(7-methoxyisoquinolin-1-yl)prop-2-enoate
CID 82579903
ethyl 3-(5-hydroxypyrimidin-2-yl)prop-2-enoate
CID 169480006
4-methoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3,5-dimethylpyridine
CID 141093015
ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103
ethyl (E)-3-(5-methoxy-2-methyl-3-pyridinyl)prop-2-enoate
CID 142796744
ethyl (E)-3-(6-amino-5-methoxy-3-pyridinyl)prop-2-enoate
CID 66961501
ethyl (E)-3-(2-amino-4-methoxypyrimidin-5-yl)prop-2-enoate
CID 164908029

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)prop-2-enoate (CID 86653694) is ethyl (E)-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)prop-2-enoate is CCOC(=O)/C=C/c1ncc(C)c(OC)c1C.
What is the InChIKey of ethyl (E)-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)prop-2-enoate?
The InChIKey is GUMLPTLDQYTWHU-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H17NO3/c1-5-17-12(15)7-6-11-10(3)13(16-4)9(2)8-14-11/h6-8H,5H2,1-4H3/b7-6+.
What are the key properties of ethyl (E)-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)prop-2-enoate?
ethyl (E)-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)prop-2-enoate has a molecular weight of 235.28 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)prop-2-enoate is sourced from PubChem (CID 86653694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).