methyl 4-[4-(5-ethoxy-3-pyridinyl)phenyl]benzoate

C21H19NO3 — CID 171698039

IUPACmethyl 4-[4-(5-ethoxy-3-pyridinyl)phenyl]benzoate
SMILESCCOc1cncc(-c2ccc(-c3ccc(C(=O)OC)cc3)cc2)c1
InChIInChI=1S/C21H19NO3/c1-3-25-20-12-19(13-22-14-20)17-6-4-15(5-7-17)16-8-10-18(11-9-16)21(23)24-2/h4-14H,3H2,1-2H3
InChIKeyIEINYGUMTGXCMK-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.60
Rot. Bonds5

About methyl 4-[4-(5-ethoxy-3-pyridinyl)phenyl]benzoate

methyl 4-[4-(5-ethoxy-3-pyridinyl)phenyl]benzoate (PubChem CID 171698039) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is methyl 4-[4-(5-ethoxy-3-pyridinyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(5-ethoxy-3-pyridinyl)phenyl]benzoate
PubChem CID171698039
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Namemethyl 4-[4-(5-ethoxy-3-pyridinyl)phenyl]benzoate
SMILESCCOc1cncc(-c2ccc(-c3ccc(C(=O)OC)cc3)cc2)c1
InChIInChI=1S/C21H19NO3/c1-3-25-20-12-19(13-22-14-20)17-6-4-15(5-7-17)16-8-10-18(11-9-16)21(23)24-2/h4-14H,3H2,1-2H3
InChIKeyIEINYGUMTGXCMK-UHFFFAOYSA-N
XLogP4.60
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[4-(5-ethoxy-3-pyridinyl)phenyl]benzoate 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

[5-(4-ethylphenyl)-3-pyridinyl] methyl carbonate
CID 66701422
methyl 3-ethoxybenzoate
CID 3267781
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 5-(4-fluorophenyl)pyridine-3-carboxylate
CID 22743456
methyl 4-(2-methylpyrimidin-5-yl)benzoate
CID 90375403
methyl 4-(6-amino-5-methyl-3-pyridinyl)benzoate
CID 82556066
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 4-(6-amino-5-bromo-3-pyridinyl)benzoate
CID 170556001
3-(5-ethoxy-3-pyridinyl)-N-methylaniline
CID 106505817
methyl 5-(6-fluoro-3-pyridinyl)pyridine-3-carboxylate
CID 169408037
(4-methoxycarbonylphenyl) 4-ethoxy-2-methoxybenzoate
CID 59169198
methyl 2-(3-ethoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902839

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(5-ethoxy-3-pyridinyl)phenyl]benzoate?
The IUPAC name of methyl 4-[4-(5-ethoxy-3-pyridinyl)phenyl]benzoate (CID 171698039) is methyl 4-[4-(5-ethoxy-3-pyridinyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-(5-ethoxy-3-pyridinyl)phenyl]benzoate?
The canonical SMILES for methyl 4-[4-(5-ethoxy-3-pyridinyl)phenyl]benzoate is CCOc1cncc(-c2ccc(-c3ccc(C(=O)OC)cc3)cc2)c1.
What is the InChIKey of methyl 4-[4-(5-ethoxy-3-pyridinyl)phenyl]benzoate?
The InChIKey is IEINYGUMTGXCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-3-25-20-12-19(13-22-14-20)17-6-4-15(5-7-17)16-8-10-18(11-9-16)21(23)24-2/h4-14H,3H2,1-2H3.
What are the key properties of methyl 4-[4-(5-ethoxy-3-pyridinyl)phenyl]benzoate?
methyl 4-[4-(5-ethoxy-3-pyridinyl)phenyl]benzoate has a molecular weight of 333.39 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(5-ethoxy-3-pyridinyl)phenyl]benzoate is sourced from PubChem (CID 171698039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).