ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate

C22H21NO3 — CID 58188330

IUPACethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)cc(C(O)c2ccccn2)c1
InChIInChI=1S/C22H21NO3/c1-3-26-22(25)19-13-17(16-9-7-15(2)8-10-16)12-18(14-19)21(24)20-6-4-5-11-23-20/h4-14,21,24H,3H2,1-2H3
InChIKeyUADGRYLAGHQPQJ-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.32
Rot. Bonds5

About ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate

ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate (PubChem CID 58188330) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate.

Molecular Properties

Compound Nameethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate
PubChem CID58188330
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Nameethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)cc(C(O)c2ccccn2)c1
InChIInChI=1S/C22H21NO3/c1-3-26-22(25)19-13-17(16-9-7-15(2)8-10-16)12-18(14-19)21(24)20-6-4-5-11-23-20/h4-14,21,24H,3H2,1-2H3
InChIKeyUADGRYLAGHQPQJ-UHFFFAOYSA-N
XLogP4.32
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-(3,5-dimethylphenyl)-pyridin-2-ylmethanol
CID 1203668
ethyl 4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoate
CID 102197724
3-[(R)-hydroxy(pyridin-2-yl)methyl]-5-(5-methyl-2-pyridinyl)-N-[2-(2-methylpyrimidin-5-yl)ethyl]benzamide
CID 67523353
ethyl 4-[hydroxy-(4-methylphenyl)methyl]benzoate
CID 138971712
3-[hydroxy(pyridin-2-yl)methyl]-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide
CID 58188017
ethyl 4-[4-(1-hydroxyethyl)phenyl]benzoate
CID 14425758
ethyl 4-azulen-2-ylbenzoate
CID 122206706
ethyl 4-[3-(dimethylamino)-1-pyridin-2-ylpropyl]benzoate
CID 10222746
ethyl 2-phenyl-2-pyridin-2-ylacetate
CID 10752615
ethyl (2S,3R)-2-amino-3-hydroxy-3-pyridin-2-ylpropanoate
CID 124510790
ethyl 3-(5-methyl-2-pyridinyl)benzoate
CID 71746517
ethyl pyridine-2-carboxylate
CID 17307

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate?
The IUPAC name of ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate (CID 58188330) is ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate.
What is the SMILES notation for ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate?
The canonical SMILES for ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate is CCOC(=O)c1cc(-c2ccc(C)cc2)cc(C(O)c2ccccn2)c1.
What is the InChIKey of ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate?
The InChIKey is UADGRYLAGHQPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-3-26-22(25)19-13-17(16-9-7-15(2)8-10-16)12-18(14-19)21(24)20-6-4-5-11-23-20/h4-14,21,24H,3H2,1-2H3.
What are the key properties of ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate?
ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate has a molecular weight of 347.41 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate is sourced from PubChem (CID 58188330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).