3-[(3-ethoxy-2-oxo-1-pyridinyl)methyl]benzoic acid

C15H15NO4 — CID 82056210

IUPAC3-[(3-ethoxy-2-oxo-1-pyridinyl)methyl]benzoic acid
SMILESCCOc1cccn(Cc2cccc(C(=O)O)c2)c1=O
InChIInChI=1S/C15H15NO4/c1-2-20-13-7-4-8-16(14(13)17)10-11-5-3-6-12(9-11)15(18)19/h3-9H,2,10H2,1H3,(H,18,19)
InChIKeyJBEMMAJBDVRMFE-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.99
Rot. Bonds5

About 3-[(3-ethoxy-2-oxo-1-pyridinyl)methyl]benzoic acid

3-[(3-ethoxy-2-oxo-1-pyridinyl)methyl]benzoic acid (PubChem CID 82056210) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-[(3-ethoxy-2-oxo-1-pyridinyl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-ethoxy-2-oxo-1-pyridinyl)methyl]benzoic acid
PubChem CID82056210
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name3-[(3-ethoxy-2-oxo-1-pyridinyl)methyl]benzoic acid
SMILESCCOc1cccn(Cc2cccc(C(=O)O)c2)c1=O
InChIInChI=1S/C15H15NO4/c1-2-20-13-7-4-8-16(14(13)17)10-11-5-3-6-12(9-11)15(18)19/h3-9H,2,10H2,1H3,(H,18,19)
InChIKeyJBEMMAJBDVRMFE-UHFFFAOYSA-N
XLogP1.99
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid
CID 80579232
3-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzoic acid
CID 62929606
3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzoic acid
CID 80579769
3-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzoic acid
CID 80579774
4-[[3-(2-methylpropoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid
CID 82056220
3-[(2-ethoxyanilino)methyl]benzoic acid
CID 82096099
3-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]benzonitrile
CID 82150610
3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid
CID 107410273
3-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 62880330
3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid
CID 93225210
5-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]furan-2-carboxylic acid
CID 82056227
1-[[4-(aminomethyl)phenyl]methyl]-3-heptoxypyridin-2-one
CID 82151500

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxy-2-oxo-1-pyridinyl)methyl]benzoic acid?
The IUPAC name of 3-[(3-ethoxy-2-oxo-1-pyridinyl)methyl]benzoic acid (CID 82056210) is 3-[(3-ethoxy-2-oxo-1-pyridinyl)methyl]benzoic acid.
What is the SMILES notation for 3-[(3-ethoxy-2-oxo-1-pyridinyl)methyl]benzoic acid?
The canonical SMILES for 3-[(3-ethoxy-2-oxo-1-pyridinyl)methyl]benzoic acid is CCOc1cccn(Cc2cccc(C(=O)O)c2)c1=O.
What is the InChIKey of 3-[(3-ethoxy-2-oxo-1-pyridinyl)methyl]benzoic acid?
The InChIKey is JBEMMAJBDVRMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-2-20-13-7-4-8-16(14(13)17)10-11-5-3-6-12(9-11)15(18)19/h3-9H,2,10H2,1H3,(H,18,19).
What are the key properties of 3-[(3-ethoxy-2-oxo-1-pyridinyl)methyl]benzoic acid?
3-[(3-ethoxy-2-oxo-1-pyridinyl)methyl]benzoic acid has a molecular weight of 273.29 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxy-2-oxo-1-pyridinyl)methyl]benzoic acid is sourced from PubChem (CID 82056210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).