ethyl 2-[(3-pentanoylphenyl)methyl]pyridine-3-carboxylate

C20H23NO3 — CID 24970466

IUPACethyl 2-[(3-pentanoylphenyl)methyl]pyridine-3-carboxylate
SMILESCCCCC(=O)c1cccc(Cc2ncccc2C(=O)OCC)c1
InChIInChI=1S/C20H23NO3/c1-3-5-11-19(22)16-9-6-8-15(13-16)14-18-17(10-7-12-21-18)20(23)24-4-2/h6-10,12-13H,3-5,11,14H2,1-2H3
InChIKeyZXQVNFLKJZOJNH-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.22
Rot. Bonds8

About ethyl 2-[(3-pentanoylphenyl)methyl]pyridine-3-carboxylate

ethyl 2-[(3-pentanoylphenyl)methyl]pyridine-3-carboxylate (PubChem CID 24970466) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethyl 2-[(3-pentanoylphenyl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-pentanoylphenyl)methyl]pyridine-3-carboxylate
PubChem CID24970466
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Nameethyl 2-[(3-pentanoylphenyl)methyl]pyridine-3-carboxylate
SMILESCCCCC(=O)c1cccc(Cc2ncccc2C(=O)OCC)c1
InChIInChI=1S/C20H23NO3/c1-3-5-11-19(22)16-9-6-8-15(13-16)14-18-17(10-7-12-21-18)20(23)24-4-2/h6-10,12-13H,3-5,11,14H2,1-2H3
InChIKeyZXQVNFLKJZOJNH-UHFFFAOYSA-N
XLogP4.22
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(3-aminopropyl)pyridine-3-carboxylate
CID 70281941
1-(3-ethylphenyl)octan-1-one
CID 115788827
ethyl 2-(3-ethoxycarbonylphenyl)pyridine-3-carboxylate
CID 134833739
1-(3-propylphenyl)heptan-1-one
CID 115812204
5-amino-1-(3-ethylphenyl)hexan-1-one
CID 116610152
6-amino-1-(3-ethylphenyl)hexan-1-one
CID 116550033
ethyl acetate;ethyl 3-butylbenzoate
CID 158218929
ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carboxylate
CID 151293297
ethyl 2-[(4-benzyl-1,2,5-oxadiazol-3-yl)oxy]pyridine-3-carboxylate
CID 69206475
(3-ethylphenyl)-[2-(hexylamino)-3-pyridinyl]methanone
CID 139998090
1-(2-methyl-3-pyridinyl)hexan-1-one
CID 105087719
1-[3-(2-methylpropyl)phenyl]hexan-1-one
CID 115812383

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-pentanoylphenyl)methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[(3-pentanoylphenyl)methyl]pyridine-3-carboxylate (CID 24970466) is ethyl 2-[(3-pentanoylphenyl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-pentanoylphenyl)methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-pentanoylphenyl)methyl]pyridine-3-carboxylate is CCCCC(=O)c1cccc(Cc2ncccc2C(=O)OCC)c1.
What is the InChIKey of ethyl 2-[(3-pentanoylphenyl)methyl]pyridine-3-carboxylate?
The InChIKey is ZXQVNFLKJZOJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-3-5-11-19(22)16-9-6-8-15(13-16)14-18-17(10-7-12-21-18)20(23)24-4-2/h6-10,12-13H,3-5,11,14H2,1-2H3.
What are the key properties of ethyl 2-[(3-pentanoylphenyl)methyl]pyridine-3-carboxylate?
ethyl 2-[(3-pentanoylphenyl)methyl]pyridine-3-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-pentanoylphenyl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 24970466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).