(E)-3-[2-oxo-6-(4-propoxyphenyl)-1H-pyridin-3-yl]prop-2-enoic acid

C17H17NO4 — CID 82517806

IUPAC(E)-3-[2-oxo-6-(4-propoxyphenyl)-1H-pyridin-3-yl]prop-2-enoic acid
SMILESCCCOc1ccc(-c2ccc(/C=C/C(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C17H17NO4/c1-2-11-22-14-7-3-12(4-8-14)15-9-5-13(17(21)18-15)6-10-16(19)20/h3-10H,2,11H2,1H3,(H,18,21)(H,19,20)/b10-6+
InChIKeyRNQBBQHJCJGYEO-UXBLZVDNSA-N
MW299.33 g/mol
LogP2.93
Rot. Bonds6

About (E)-3-[2-oxo-6-(4-propoxyphenyl)-1H-pyridin-3-yl]prop-2-enoic acid

(E)-3-[2-oxo-6-(4-propoxyphenyl)-1H-pyridin-3-yl]prop-2-enoic acid (PubChem CID 82517806) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (E)-3-[2-oxo-6-(4-propoxyphenyl)-1H-pyridin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-oxo-6-(4-propoxyphenyl)-1H-pyridin-3-yl]prop-2-enoic acid
PubChem CID82517806
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(E)-3-[2-oxo-6-(4-propoxyphenyl)-1H-pyridin-3-yl]prop-2-enoic acid
SMILESCCCOc1ccc(-c2ccc(/C=C/C(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C17H17NO4/c1-2-11-22-14-7-3-12(4-8-14)15-9-5-13(17(21)18-15)6-10-16(19)20/h3-10H,2,11H2,1H3,(H,18,21)(H,19,20)/b10-6+
InChIKeyRNQBBQHJCJGYEO-UXBLZVDNSA-N
XLogP2.93
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
(E)-3-[2-(2-fluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid
CID 80694777
3-(methylaminomethyl)-6-(4-propoxyphenyl)-1H-pyridin-2-one
CID 82517817
(E)-3-[6-oxo-3-(3-propoxyphenyl)-1H-pyridazin-5-yl]prop-2-enoic acid
CID 82445988
(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828
6-(4-propoxyphenyl)-1H-pyridin-2-one
CID 103695252
(E)-3-[2-(cyanomethoxy)-4-propoxyphenyl]prop-2-enoic acid
CID 43472410
(E)-3-[2-(2,2-difluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid
CID 60923213
3-(2-but-3-enoxy-4-propoxyphenyl)prop-2-enoic acid
CID 77034133
(E)-3-[2-(3-cyanopropoxy)-4-propoxyphenyl]prop-2-enoic acid
CID 43472411
3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid
CID 77011388
(E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70287958

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-oxo-6-(4-propoxyphenyl)-1H-pyridin-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-oxo-6-(4-propoxyphenyl)-1H-pyridin-3-yl]prop-2-enoic acid (CID 82517806) is (E)-3-[2-oxo-6-(4-propoxyphenyl)-1H-pyridin-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-oxo-6-(4-propoxyphenyl)-1H-pyridin-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-oxo-6-(4-propoxyphenyl)-1H-pyridin-3-yl]prop-2-enoic acid is CCCOc1ccc(-c2ccc(/C=C/C(=O)O)c(=O)[nH]2)cc1.
What is the InChIKey of (E)-3-[2-oxo-6-(4-propoxyphenyl)-1H-pyridin-3-yl]prop-2-enoic acid?
The InChIKey is RNQBBQHJCJGYEO-UXBLZVDNSA-N. The full InChI is InChI=1S/C17H17NO4/c1-2-11-22-14-7-3-12(4-8-14)15-9-5-13(17(21)18-15)6-10-16(19)20/h3-10H,2,11H2,1H3,(H,18,21)(H,19,20)/b10-6+.
What are the key properties of (E)-3-[2-oxo-6-(4-propoxyphenyl)-1H-pyridin-3-yl]prop-2-enoic acid?
(E)-3-[2-oxo-6-(4-propoxyphenyl)-1H-pyridin-3-yl]prop-2-enoic acid has a molecular weight of 299.33 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-oxo-6-(4-propoxyphenyl)-1H-pyridin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 82517806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).