ethyl 3-methyl-4-oxo-4-(4-pyridin-3-yloxyphenyl)butanoate

C18H19NO4 — CID 14798053

IUPACethyl 3-methyl-4-oxo-4-(4-pyridin-3-yloxyphenyl)butanoate
SMILESCCOC(=O)CC(C)C(=O)c1ccc(Oc2cccnc2)cc1
InChIInChI=1S/C18H19NO4/c1-3-22-17(20)11-13(2)18(21)14-6-8-15(9-7-14)23-16-5-4-10-19-12-16/h4-10,12-13H,3,11H2,1-2H3
InChIKeyQHYORSFXPHALKU-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.65
Rot. Bonds7

About ethyl 3-methyl-4-oxo-4-(4-pyridin-3-yloxyphenyl)butanoate

ethyl 3-methyl-4-oxo-4-(4-pyridin-3-yloxyphenyl)butanoate (PubChem CID 14798053) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is ethyl 3-methyl-4-oxo-4-(4-pyridin-3-yloxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-oxo-4-(4-pyridin-3-yloxyphenyl)butanoate
PubChem CID14798053
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Nameethyl 3-methyl-4-oxo-4-(4-pyridin-3-yloxyphenyl)butanoate
SMILESCCOC(=O)CC(C)C(=O)c1ccc(Oc2cccnc2)cc1
InChIInChI=1S/C18H19NO4/c1-3-22-17(20)11-13(2)18(21)14-6-8-15(9-7-14)23-16-5-4-10-19-12-16/h4-10,12-13H,3,11H2,1-2H3
InChIKeyQHYORSFXPHALKU-UHFFFAOYSA-N
XLogP3.65
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-pyridin-3-ylbutanoate
CID 12727116
ethyl (E)-3-(4-pyridin-3-yloxyphenyl)prop-2-enoate
CID 86741940
1-(4-pyridin-3-yloxyphenyl)ethanone
CID 3016094
4-pyridin-3-yloxybenzoic acid
CID 22261667
diethyl 2-(pyridine-3-carbonyl)butanedioate
CID 45039205
N-(3-amino-2-methylpropyl)-4-pyridin-3-yloxybenzamide;dihydrochloride
CID 119995380
ethyl 6-pyridin-3-yloxypyridine-3-carboxylate
CID 23149048
3-(4-butan-2-ylphenoxy)pyridine
CID 143794326
ethyl 3-pyridin-3-ylpentanoate
CID 171747994
ethyl (3S)-3-amino-3-pyridin-3-ylpropanoate;dihydrochloride
CID 44891224
ethyl 4-[(4-pyridin-3-yloxybenzoyl)amino]piperidine-1-carboxylate
CID 47990681
(4-methoxyphenyl)methyl 4-pyridin-3-yloxybenzoate
CID 60588638

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-oxo-4-(4-pyridin-3-yloxyphenyl)butanoate?
The IUPAC name of ethyl 3-methyl-4-oxo-4-(4-pyridin-3-yloxyphenyl)butanoate (CID 14798053) is ethyl 3-methyl-4-oxo-4-(4-pyridin-3-yloxyphenyl)butanoate.
What is the SMILES notation for ethyl 3-methyl-4-oxo-4-(4-pyridin-3-yloxyphenyl)butanoate?
The canonical SMILES for ethyl 3-methyl-4-oxo-4-(4-pyridin-3-yloxyphenyl)butanoate is CCOC(=O)CC(C)C(=O)c1ccc(Oc2cccnc2)cc1.
What is the InChIKey of ethyl 3-methyl-4-oxo-4-(4-pyridin-3-yloxyphenyl)butanoate?
The InChIKey is QHYORSFXPHALKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-3-22-17(20)11-13(2)18(21)14-6-8-15(9-7-14)23-16-5-4-10-19-12-16/h4-10,12-13H,3,11H2,1-2H3.
What are the key properties of ethyl 3-methyl-4-oxo-4-(4-pyridin-3-yloxyphenyl)butanoate?
ethyl 3-methyl-4-oxo-4-(4-pyridin-3-yloxyphenyl)butanoate has a molecular weight of 313.35 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-oxo-4-(4-pyridin-3-yloxyphenyl)butanoate is sourced from PubChem (CID 14798053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).