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

C17H17NO4 — CID 57361426

IUPAC3-[3-ethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
SMILESCCOc1cccc(C=CC(=O)O)c1OCc1cccnc1
InChIInChI=1S/C17H17NO4/c1-2-21-15-7-3-6-14(8-9-16(19)20)17(15)22-12-13-5-4-10-18-11-13/h3-11H,2,12H2,1H3,(H,19,20)
InChIKeyDFYQRERUVYWBJC-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.16
Rot. Bonds7

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

3-[3-ethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 57361426) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-[3-ethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-ethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID57361426
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name3-[3-ethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
SMILESCCOc1cccc(C=CC(=O)O)c1OCc1cccnc1
InChIInChI=1S/C17H17NO4/c1-2-21-15-7-3-6-14(8-9-16(19)20)17(15)22-12-13-5-4-10-18-11-13/h3-11H,2,12H2,1H3,(H,19,20)
InChIKeyDFYQRERUVYWBJC-UHFFFAOYSA-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'}

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Related Compounds

3-ethoxy-2-(pyridin-3-ylmethoxy)benzaldehyde
CID 16769491
(E)-3-[3-ethoxy-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 16769586
(E)-3-[3-ethoxy-2-(1,2-oxazol-5-ylmethoxy)phenyl]prop-2-enoic acid
CID 43366608
3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 53405816
(E)-3-(3-ethoxy-2-prop-2-ynoxyphenyl)prop-2-enoic acid
CID 43366626
3-[3,5-difluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 79881578
N-[[3-ethoxy-2-(pyridin-3-ylmethoxy)phenyl]methyl]ethanamine
CID 43278943
(E)-3-[3-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 115957332
pyridin-3-ylmethyl 2-amino-6-ethoxybenzoate
CID 81413651
3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 76899316
(3-ethoxy-2-phenylmethoxyphenyl)methyl-(pyridin-3-ylmethyl)azanium
CID 4086182
3-(2,3-dihexoxyphenyl)prop-2-enoic acid
CID 151218954

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-ethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid (CID 57361426) is 3-[3-ethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-ethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-ethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid is CCOc1cccc(C=CC(=O)O)c1OCc1cccnc1.
What is the InChIKey of 3-[3-ethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is DFYQRERUVYWBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-2-21-15-7-3-6-14(8-9-16(19)20)17(15)22-12-13-5-4-10-18-11-13/h3-11H,2,12H2,1H3,(H,19,20).
What are the key properties of 3-[3-ethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid?
3-[3-ethoxy-2-(pyridin-3-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 3-[3-ethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 57361426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).