(E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoic acid

C13H13N3O3 — CID 66839567

IUPAC(E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cnc1-n1cnc(C)c1
InChIInChI=1S/C13H13N3O3/c1-9-7-16(8-15-9)13-11(19-2)5-10(6-14-13)3-4-12(17)18/h3-8H,1-2H3,(H,17,18)/b4-3+
InChIKeyTVNOJXWXULLXSW-ONEGZZNKSA-N
MW259.27 g/mol
LogP1.68
Rot. Bonds4

About (E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 66839567) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is (E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoic acid
PubChem CID66839567
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name(E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cnc1-n1cnc(C)c1
InChIInChI=1S/C13H13N3O3/c1-9-7-16(8-15-9)13-11(19-2)5-10(6-14-13)3-4-12(17)18/h3-8H,1-2H3,(H,17,18)/b4-3+
InChIKeyTVNOJXWXULLXSW-ONEGZZNKSA-N
XLogP1.68
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
(E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N'-(2,3,4,5-tetrahydropyridin-6-yl)prop-2-enimidamide
CID 143770122
tert-butyl (2Z)-5-chloro-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylidene]pentanoate
CID 66960843
5-chloro-N'-[3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoyl]-2-(3,4,5-trifluorophenyl)pentanehydrazide
CID 77194981
(E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-1,3-diazinan-1-yl]prop-2-enamide
CID 66839382
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
3-(6-methoxy-5-methyl-3-pyridinyl)prop-2-enoic acid
CID 169460544
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
CID 142686276
2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 66839162
N-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 66960853
(E,E)-N-[(2E)-2-butylidene-3-(4-fluorophenyl)-1,3-diazinan-1-yl]-4-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]but-3-en-2-imine
CID 143770234
3-(4-butyl-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 141429039

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoic acid (CID 66839567) is (E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cnc1-n1cnc(C)c1.
What is the InChIKey of (E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is TVNOJXWXULLXSW-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-9-7-16(8-15-9)13-11(19-2)5-10(6-14-13)3-4-12(17)18/h3-8H,1-2H3,(H,17,18)/b4-3+.
What are the key properties of (E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 259.27 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 66839567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).