ethyl 3-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]pyrazine-2-carboxylate;hydrochloride

C21H25ClN2O6 — CID 175256072

IUPACethyl 3-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]pyrazine-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1nccnc1CCC(=O)C=Cc1cc(OC)c(OC)c(OC)c1.Cl
InChIInChI=1S/C21H24N2O6.ClH/c1-5-29-21(25)19-16(22-10-11-23-19)9-8-15(24)7-6-14-12-17(26-2)20(28-4)18(13-14)27-3;/h6-7,10-13H,5,8-9H2,1-4H3;1H
InChIKeyKUMHJSXOHYIRKL-UHFFFAOYSA-N
MW436.89 g/mol
LogP3.32
Rot. Bonds10

About ethyl 3-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]pyrazine-2-carboxylate;hydrochloride

ethyl 3-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]pyrazine-2-carboxylate;hydrochloride (PubChem CID 175256072) has the molecular formula C21H25ClN2O6 and a molecular weight of 436.89 g/mol. Its IUPAC name is ethyl 3-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]pyrazine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]pyrazine-2-carboxylate;hydrochloride
PubChem CID175256072
Molecular FormulaC21H25ClN2O6
Molecular Weight436.89 g/mol
Exact Mass436.14
IUPAC Nameethyl 3-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]pyrazine-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1nccnc1CCC(=O)C=Cc1cc(OC)c(OC)c(OC)c1.Cl
InChIInChI=1S/C21H24N2O6.ClH/c1-5-29-21(25)19-16(22-10-11-23-19)9-8-15(24)7-6-14-12-17(26-2)20(28-4)18(13-14)27-3;/h6-7,10-13H,5,8-9H2,1-4H3;1H
InChIKeyKUMHJSXOHYIRKL-UHFFFAOYSA-N
XLogP3.32
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.89
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 14723786
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
O-ethyl 3-(3,4,5-trimethoxyphenyl)prop-2-enethioate
CID 3088350
(E)-4-(3,4,5-trimethoxyphenyl)-1-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
CID 11511540
ethyl 2,4-dimethyl-5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-pyrrole-3-carboxylate
CID 9447194
5-ethoxycarbonyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyridine-3-carboxylic acid
CID 75397612
(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 118722821
ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 40824635
ethyl 4-acetyl-5-methyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]furan-3-carboxylate
CID 108763592
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4812882
1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 173037255
prop-2-enyl 3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enoate
CID 54062687

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]pyrazine-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 3-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]pyrazine-2-carboxylate;hydrochloride (CID 175256072) is ethyl 3-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]pyrazine-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 3-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]pyrazine-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 3-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]pyrazine-2-carboxylate;hydrochloride is CCOC(=O)c1nccnc1CCC(=O)C=Cc1cc(OC)c(OC)c(OC)c1.Cl.
What is the InChIKey of ethyl 3-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]pyrazine-2-carboxylate;hydrochloride?
The InChIKey is KUMHJSXOHYIRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6.ClH/c1-5-29-21(25)19-16(22-10-11-23-19)9-8-15(24)7-6-14-12-17(26-2)20(28-4)18(13-14)27-3;/h6-7,10-13H,5,8-9H2,1-4H3;1H.
What are the key properties of ethyl 3-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]pyrazine-2-carboxylate;hydrochloride?
ethyl 3-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]pyrazine-2-carboxylate;hydrochloride has a molecular weight of 436.89 g/mol, XLogP of 3.32, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]pyrazine-2-carboxylate;hydrochloride is sourced from PubChem (CID 175256072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).