ethyl 2-[(2-methyl-5-pyridin-3-ylphenyl)methyl]butanoate

C19H23NO2 — CID 159993127

IUPACethyl 2-[(2-methyl-5-pyridin-3-ylphenyl)methyl]butanoate
SMILESCCOC(=O)C(CC)Cc1cc(-c2cccnc2)ccc1C
InChIInChI=1S/C19H23NO2/c1-4-15(19(21)22-5-2)11-18-12-16(9-8-14(18)3)17-7-6-10-20-13-17/h6-10,12-13,15H,4-5,11H2,1-3H3
InChIKeySREMFZBFBNAGLW-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.19
Rot. Bonds6

About ethyl 2-[(2-methyl-5-pyridin-3-ylphenyl)methyl]butanoate

ethyl 2-[(2-methyl-5-pyridin-3-ylphenyl)methyl]butanoate (PubChem CID 159993127) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is ethyl 2-[(2-methyl-5-pyridin-3-ylphenyl)methyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[(2-methyl-5-pyridin-3-ylphenyl)methyl]butanoate
PubChem CID159993127
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Nameethyl 2-[(2-methyl-5-pyridin-3-ylphenyl)methyl]butanoate
SMILESCCOC(=O)C(CC)Cc1cc(-c2cccnc2)ccc1C
InChIInChI=1S/C19H23NO2/c1-4-15(19(21)22-5-2)11-18-12-16(9-8-14(18)3)17-7-6-10-20-13-17/h6-10,12-13,15H,4-5,11H2,1-3H3
InChIKeySREMFZBFBNAGLW-UHFFFAOYSA-N
XLogP4.19
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methyl-5-pyridin-3-ylphenyl)methyl]butanoate?
The IUPAC name of ethyl 2-[(2-methyl-5-pyridin-3-ylphenyl)methyl]butanoate (CID 159993127) is ethyl 2-[(2-methyl-5-pyridin-3-ylphenyl)methyl]butanoate.
What is the SMILES notation for ethyl 2-[(2-methyl-5-pyridin-3-ylphenyl)methyl]butanoate?
The canonical SMILES for ethyl 2-[(2-methyl-5-pyridin-3-ylphenyl)methyl]butanoate is CCOC(=O)C(CC)Cc1cc(-c2cccnc2)ccc1C.
What is the InChIKey of ethyl 2-[(2-methyl-5-pyridin-3-ylphenyl)methyl]butanoate?
The InChIKey is SREMFZBFBNAGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-4-15(19(21)22-5-2)11-18-12-16(9-8-14(18)3)17-7-6-10-20-13-17/h6-10,12-13,15H,4-5,11H2,1-3H3.
What are the key properties of ethyl 2-[(2-methyl-5-pyridin-3-ylphenyl)methyl]butanoate?
ethyl 2-[(2-methyl-5-pyridin-3-ylphenyl)methyl]butanoate has a molecular weight of 297.40 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methyl-5-pyridin-3-ylphenyl)methyl]butanoate is sourced from PubChem (CID 159993127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).