(E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;(E)-3-(4,5-dimethoxy-2-pyridinyl)prop-2-enoic acid;methanol

C22H28N2O8 — CID 54430354

IUPAC(E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;(E)-3-(4,5-dimethoxy-2-pyridinyl)prop-2-enoic acid;methanol
SMILESCO.COc1cnc(/C=C/C(=O)O)cc1OC.COc1cnc(/C=C/C(C)=O)cc1OC
InChIInChI=1S/C11H13NO3.C10H11NO4.CH4O/c1-8(13)4-5-9-6-10(14-2)11(15-3)7-12-9;1-14-8-5-7(3-4-10(12)13)11-6-9(8)15-2;1-2/h4-7H,1-3H3;3-6H,1-2H3,(H,12,13);2H,1H3/b5-4+;4-3+;
InChIKeyWHAVGFWRCYUANI-GMODPIIMSA-N
MW448.47 g/mol
LogP2.51
Rot. Bonds8

About (E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;(E)-3-(4,5-dimethoxy-2-pyridinyl)prop-2-enoic acid;methanol

(E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;(E)-3-(4,5-dimethoxy-2-pyridinyl)prop-2-enoic acid;methanol (PubChem CID 54430354) has the molecular formula C22H28N2O8 and a molecular weight of 448.47 g/mol. Its IUPAC name is (E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;(E)-3-(4,5-dimethoxy-2-pyridinyl)prop-2-enoic acid;methanol.

Molecular Properties

Compound Name(E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;(E)-3-(4,5-dimethoxy-2-pyridinyl)prop-2-enoic acid;methanol
PubChem CID54430354
Molecular FormulaC22H28N2O8
Molecular Weight448.47 g/mol
Exact Mass448.18
IUPAC Name(E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;(E)-3-(4,5-dimethoxy-2-pyridinyl)prop-2-enoic acid;methanol
SMILESCO.COc1cnc(/C=C/C(=O)O)cc1OC.COc1cnc(/C=C/C(C)=O)cc1OC
InChIInChI=1S/C11H13NO3.C10H11NO4.CH4O/c1-8(13)4-5-9-6-10(14-2)11(15-3)7-12-9;1-14-8-5-7(3-4-10(12)13)11-6-9(8)15-2;1-2/h4-7H,1-3H3;3-6H,1-2H3,(H,12,13);2H,1H3/b5-4+;4-3+;
InChIKeyWHAVGFWRCYUANI-GMODPIIMSA-N
XLogP2.51
TPSA137.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;(E)-3-(4,5-dimethoxy-2-pyridinyl)prop-2-enoic acid;methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4,5-dimethoxy-2-pyridinyl)-1-morpholin-4-ylprop-2-en-1-one;hydrochloride
CID 18797679
2-[[4-methoxy-6-(3-oxo-3-phenylprop-1-enyl)-3-pyridinyl]oxy]acetic acid
CID 70306965
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 53403843
4,5-dimethoxypyridine-2-carbaldehyde;propane
CID 143811555
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927
5-[(E)-2-carboxyethenyl]-2-methoxyphenolate
CID 54706233
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
3-[5-(3-methylbut-2-enoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800498
3-(3-methoxy-4-nitrooxyphenyl)prop-2-enoic acid
CID 123996888
(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;(E)-3-(4,5-dimethoxy-2-pyridinyl)prop-2-enoic acid;methanol?
The IUPAC name of (E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;(E)-3-(4,5-dimethoxy-2-pyridinyl)prop-2-enoic acid;methanol (CID 54430354) is (E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;(E)-3-(4,5-dimethoxy-2-pyridinyl)prop-2-enoic acid;methanol.
What is the SMILES notation for (E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;(E)-3-(4,5-dimethoxy-2-pyridinyl)prop-2-enoic acid;methanol?
The canonical SMILES for (E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;(E)-3-(4,5-dimethoxy-2-pyridinyl)prop-2-enoic acid;methanol is CO.COc1cnc(/C=C/C(=O)O)cc1OC.COc1cnc(/C=C/C(C)=O)cc1OC.
What is the InChIKey of (E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;(E)-3-(4,5-dimethoxy-2-pyridinyl)prop-2-enoic acid;methanol?
The InChIKey is WHAVGFWRCYUANI-GMODPIIMSA-N. The full InChI is InChI=1S/C11H13NO3.C10H11NO4.CH4O/c1-8(13)4-5-9-6-10(14-2)11(15-3)7-12-9;1-14-8-5-7(3-4-10(12)13)11-6-9(8)15-2;1-2/h4-7H,1-3H3;3-6H,1-2H3,(H,12,13);2H,1H3/b5-4+;4-3+;.
What are the key properties of (E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;(E)-3-(4,5-dimethoxy-2-pyridinyl)prop-2-enoic acid;methanol?
(E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;(E)-3-(4,5-dimethoxy-2-pyridinyl)prop-2-enoic acid;methanol has a molecular weight of 448.47 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;(E)-3-(4,5-dimethoxy-2-pyridinyl)prop-2-enoic acid;methanol is sourced from PubChem (CID 54430354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).