(E)-3-[6-(3-ethoxyphenyl)-1-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid

C17H17NO4 — CID 82518392

IUPAC(E)-3-[6-(3-ethoxyphenyl)-1-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid
SMILESCCOc1cccc(-c2ccc(/C=C/C(=O)O)c(=O)n2C)c1
InChIInChI=1S/C17H17NO4/c1-3-22-14-6-4-5-13(11-14)15-9-7-12(8-10-16(19)20)17(21)18(15)2/h4-11H,3H2,1-2H3,(H,19,20)/b10-8+
InChIKeyJTLPBSIGVJMHDQ-CSKARUKUSA-N
MW299.33 g/mol
LogP2.55
Rot. Bonds5

About (E)-3-[6-(3-ethoxyphenyl)-1-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-(3-ethoxyphenyl)-1-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid (PubChem CID 82518392) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (E)-3-[6-(3-ethoxyphenyl)-1-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(3-ethoxyphenyl)-1-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid
PubChem CID82518392
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(E)-3-[6-(3-ethoxyphenyl)-1-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid
SMILESCCOc1cccc(-c2ccc(/C=C/C(=O)O)c(=O)n2C)c1
InChIInChI=1S/C17H17NO4/c1-3-22-14-6-4-5-13(11-14)15-9-7-12(8-10-16(19)20)17(21)18(15)2/h4-11H,3H2,1-2H3,(H,19,20)/b10-8+
InChIKeyJTLPBSIGVJMHDQ-CSKARUKUSA-N
XLogP2.55
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-ethoxyphenyl)-1-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(3-ethoxyphenyl)-1-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid (CID 82518392) is (E)-3-[6-(3-ethoxyphenyl)-1-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(3-ethoxyphenyl)-1-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(3-ethoxyphenyl)-1-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid is CCOc1cccc(-c2ccc(/C=C/C(=O)O)c(=O)n2C)c1.
What is the InChIKey of (E)-3-[6-(3-ethoxyphenyl)-1-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid?
The InChIKey is JTLPBSIGVJMHDQ-CSKARUKUSA-N. The full InChI is InChI=1S/C17H17NO4/c1-3-22-14-6-4-5-13(11-14)15-9-7-12(8-10-16(19)20)17(21)18(15)2/h4-11H,3H2,1-2H3,(H,19,20)/b10-8+.
What are the key properties of (E)-3-[6-(3-ethoxyphenyl)-1-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(3-ethoxyphenyl)-1-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid has a molecular weight of 299.33 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(3-ethoxyphenyl)-1-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 82518392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).