(E)-3-[6-methyl-3-[2-(1-methylimidazol-2-yl)ethoxy]-2-pyridinyl]prop-2-enoic acid

C15H17N3O3 — CID 114528483

IUPAC(E)-3-[6-methyl-3-[2-(1-methylimidazol-2-yl)ethoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCc1ccc(OCCc2nccn2C)c(/C=C/C(=O)O)n1
InChIInChI=1S/C15H17N3O3/c1-11-3-5-13(12(17-11)4-6-15(19)20)21-10-7-14-16-8-9-18(14)2/h3-6,8-9H,7,10H2,1-2H3,(H,19,20)/b6-4+
InChIKeyGKFVOSJCJKZCFJ-GQCTYLIASA-N
MW287.32 g/mol
LogP1.84
Rot. Bonds6

About (E)-3-[6-methyl-3-[2-(1-methylimidazol-2-yl)ethoxy]-2-pyridinyl]prop-2-enoic acid

(E)-3-[6-methyl-3-[2-(1-methylimidazol-2-yl)ethoxy]-2-pyridinyl]prop-2-enoic acid (PubChem CID 114528483) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is (E)-3-[6-methyl-3-[2-(1-methylimidazol-2-yl)ethoxy]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-methyl-3-[2-(1-methylimidazol-2-yl)ethoxy]-2-pyridinyl]prop-2-enoic acid
PubChem CID114528483
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name(E)-3-[6-methyl-3-[2-(1-methylimidazol-2-yl)ethoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCc1ccc(OCCc2nccn2C)c(/C=C/C(=O)O)n1
InChIInChI=1S/C15H17N3O3/c1-11-3-5-13(12(17-11)4-6-15(19)20)21-10-7-14-16-8-9-18(14)2/h3-6,8-9H,7,10H2,1-2H3,(H,19,20)/b6-4+
InChIKeyGKFVOSJCJKZCFJ-GQCTYLIASA-N
XLogP1.84
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.84
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-methyl-3-[2-(1-methylimidazol-2-yl)ethoxy]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-methyl-3-[2-(1-methylimidazol-2-yl)ethoxy]-2-pyridinyl]prop-2-enoic acid (CID 114528483) is (E)-3-[6-methyl-3-[2-(1-methylimidazol-2-yl)ethoxy]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-methyl-3-[2-(1-methylimidazol-2-yl)ethoxy]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-methyl-3-[2-(1-methylimidazol-2-yl)ethoxy]-2-pyridinyl]prop-2-enoic acid is Cc1ccc(OCCc2nccn2C)c(/C=C/C(=O)O)n1.
What is the InChIKey of (E)-3-[6-methyl-3-[2-(1-methylimidazol-2-yl)ethoxy]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is GKFVOSJCJKZCFJ-GQCTYLIASA-N. The full InChI is InChI=1S/C15H17N3O3/c1-11-3-5-13(12(17-11)4-6-15(19)20)21-10-7-14-16-8-9-18(14)2/h3-6,8-9H,7,10H2,1-2H3,(H,19,20)/b6-4+.
What are the key properties of (E)-3-[6-methyl-3-[2-(1-methylimidazol-2-yl)ethoxy]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[6-methyl-3-[2-(1-methylimidazol-2-yl)ethoxy]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-methyl-3-[2-(1-methylimidazol-2-yl)ethoxy]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 114528483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).