3-[6-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]prop-2-enoic acid

C13H13NO4 — CID 67083970

IUPAC3-[6-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]prop-2-enoic acid
SMILESCCOC(=O)C=Cc1cccc(C=CC(=O)O)n1
InChIInChI=1S/C13H13NO4/c1-2-18-13(17)9-7-11-5-3-4-10(14-11)6-8-12(15)16/h3-9H,2H2,1H3,(H,15,16)
InChIKeyFAIXBJALXJSFSK-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.76
Rot. Bonds5

About 3-[6-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]prop-2-enoic acid

3-[6-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]prop-2-enoic acid (PubChem CID 67083970) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-[6-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]prop-2-enoic acid
PubChem CID67083970
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name3-[6-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]prop-2-enoic acid
SMILESCCOC(=O)C=Cc1cccc(C=CC(=O)O)n1
InChIInChI=1S/C13H13NO4/c1-2-18-13(17)9-7-11-5-3-4-10(14-11)6-8-12(15)16/h3-9H,2H2,1H3,(H,15,16)
InChIKeyFAIXBJALXJSFSK-UHFFFAOYSA-N
XLogP1.76
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.76
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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Related Compounds

ethyl 3-(6-carbamoyl-2-pyridinyl)prop-2-enoate
CID 169480330
ethyl 3-(6-amino-2-pyridinyl)prop-2-enoate
CID 169480000
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
ethyl (E)-3-isoquinolin-3-ylprop-2-enoate
CID 67289613
ethyl 3-(6-methylpyridazin-3-yl)prop-2-enoate
CID 169479999
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
ethyl 3-(5-hydroxy-2-pyridinyl)prop-2-enoate
CID 67270386
ethyl (E)-3-(2-anilino-1,3-thiazol-4-yl)prop-2-enoate
CID 15053530
6-(2-carboxyethenyl)pyridine-2-carboxylic acid
CID 169460531
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]prop-2-enoic acid (CID 67083970) is 3-[6-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]prop-2-enoic acid is CCOC(=O)C=Cc1cccc(C=CC(=O)O)n1.
What is the InChIKey of 3-[6-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is FAIXBJALXJSFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-2-18-13(17)9-7-11-5-3-4-10(14-11)6-8-12(15)16/h3-9H,2H2,1H3,(H,15,16).
What are the key properties of 3-[6-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]prop-2-enoic acid?
3-[6-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 67083970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).