(E)-3-[3-ethoxy-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid

C17H17NO4 — CID 16769586

IUPAC(E)-3-[3-ethoxy-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid
SMILESCCOc1cccc(/C=C/C(=O)O)c1OCc1ccccn1
InChIInChI=1S/C17H17NO4/c1-2-21-15-8-5-6-13(9-10-16(19)20)17(15)22-12-14-7-3-4-11-18-14/h3-11H,2,12H2,1H3,(H,19,20)/b10-9+
InChIKeyCONYVFNQGQXGKW-MDZDMXLPSA-N
MW299.33 g/mol
LogP3.16
Rot. Bonds7

About (E)-3-[3-ethoxy-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid

(E)-3-[3-ethoxy-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 16769586) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (E)-3-[3-ethoxy-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-ethoxy-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID16769586
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(E)-3-[3-ethoxy-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid
SMILESCCOc1cccc(/C=C/C(=O)O)c1OCc1ccccn1
InChIInChI=1S/C17H17NO4/c1-2-21-15-8-5-6-13(9-10-16(19)20)17(15)22-12-14-7-3-4-11-18-14/h3-11H,2,12H2,1H3,(H,19,20)/b10-9+
InChIKeyCONYVFNQGQXGKW-MDZDMXLPSA-N
XLogP3.16
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[3-ethoxy-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[3-fluoro-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 115956988
(E)-3-[3-ethoxy-2-(1,2-oxazol-5-ylmethoxy)phenyl]prop-2-enoic acid
CID 43366608
3-[3-ethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 57361426
(E)-3-(3-ethoxy-2-prop-2-ynoxyphenyl)prop-2-enoic acid
CID 43366626
3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 77066583
3-(2,3-dihexoxyphenyl)prop-2-enoic acid
CID 151218954
ethyl 3-[3-cyclopentyl-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 54281672
[3-ethoxy-2-(pyridin-2-ylmethoxy)phenyl]methanamine
CID 43366673
(E)-3-[5-chloro-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 16769761
2-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]pyridine
CID 43366814
(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
(E)-3-[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 115956976

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-ethoxy-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-ethoxy-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid (CID 16769586) is (E)-3-[3-ethoxy-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-ethoxy-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-ethoxy-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid is CCOc1cccc(/C=C/C(=O)O)c1OCc1ccccn1.
What is the InChIKey of (E)-3-[3-ethoxy-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is CONYVFNQGQXGKW-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H17NO4/c1-2-21-15-8-5-6-13(9-10-16(19)20)17(15)22-12-14-7-3-4-11-18-14/h3-11H,2,12H2,1H3,(H,19,20)/b10-9+.
What are the key properties of (E)-3-[3-ethoxy-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-ethoxy-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 299.33 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-ethoxy-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 16769586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).