ethyl (E)-3-(5-methoxy-2-methyl-3-pyridinyl)prop-2-enoate

C12H15NO3 — CID 142796744

IUPACethyl (E)-3-(5-methoxy-2-methyl-3-pyridinyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(OC)cnc1C
InChIInChI=1S/C12H15NO3/c1-4-16-12(14)6-5-10-7-11(15-3)8-13-9(10)2/h5-8H,4H2,1-3H3/b6-5+
InChIKeyCKKTUJJWTRQENW-AATRIKPKSA-N
MW221.26 g/mol
LogP1.97
Rot. Bonds4

About ethyl (E)-3-(5-methoxy-2-methyl-3-pyridinyl)prop-2-enoate

ethyl (E)-3-(5-methoxy-2-methyl-3-pyridinyl)prop-2-enoate (PubChem CID 142796744) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl (E)-3-(5-methoxy-2-methyl-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(5-methoxy-2-methyl-3-pyridinyl)prop-2-enoate
PubChem CID142796744
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nameethyl (E)-3-(5-methoxy-2-methyl-3-pyridinyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(OC)cnc1C
InChIInChI=1S/C12H15NO3/c1-4-16-12(14)6-5-10-7-11(15-3)8-13-9(10)2/h5-8H,4H2,1-3H3/b6-5+
InChIKeyCKKTUJJWTRQENW-AATRIKPKSA-N
XLogP1.97
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.97
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 (E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 12536283
ethyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 85440976
ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
CID 86584745
ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 70021024
2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid
CID 102170407
ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate
CID 169480433
ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate
CID 12955068
ethyl (E)-3-(2-amino-4-methoxypyrimidin-5-yl)prop-2-enoate
CID 164908029
ethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate
CID 76571776
ethyl (E)-3-(6-amino-5-methoxy-3-pyridinyl)prop-2-enoate
CID 66961501
ethyl 3-(2,6-dimethoxy-3-pyridinyl)prop-2-enoate
CID 169480678
3-(3-ethoxy-3-oxoprop-1-enyl)-5-methylpyridine-2-carboxylic acid
CID 169480663

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(5-methoxy-2-methyl-3-pyridinyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(5-methoxy-2-methyl-3-pyridinyl)prop-2-enoate (CID 142796744) is ethyl (E)-3-(5-methoxy-2-methyl-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(5-methoxy-2-methyl-3-pyridinyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(5-methoxy-2-methyl-3-pyridinyl)prop-2-enoate is CCOC(=O)/C=C/c1cc(OC)cnc1C.
What is the InChIKey of ethyl (E)-3-(5-methoxy-2-methyl-3-pyridinyl)prop-2-enoate?
The InChIKey is CKKTUJJWTRQENW-AATRIKPKSA-N. The full InChI is InChI=1S/C12H15NO3/c1-4-16-12(14)6-5-10-7-11(15-3)8-13-9(10)2/h5-8H,4H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-3-(5-methoxy-2-methyl-3-pyridinyl)prop-2-enoate?
ethyl (E)-3-(5-methoxy-2-methyl-3-pyridinyl)prop-2-enoate has a molecular weight of 221.26 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(5-methoxy-2-methyl-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 142796744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).