[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] pyridine-4-carboxylate

C17H17NO6 — CID 2362683

IUPAC[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] pyridine-4-carboxylate
SMILESCOc1cc(C(=O)COC(=O)c2ccncc2)cc(OC)c1OC
InChIInChI=1S/C17H17NO6/c1-21-14-8-12(9-15(22-2)16(14)23-3)13(19)10-24-17(20)11-4-6-18-7-5-11/h4-9H,10H2,1-3H3
InChIKeyWZGWOZAXKLGILU-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.15
Rot. Bonds7

About [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] pyridine-4-carboxylate

[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] pyridine-4-carboxylate (PubChem CID 2362683) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] pyridine-4-carboxylate
PubChem CID2362683
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] pyridine-4-carboxylate
SMILESCOc1cc(C(=O)COC(=O)c2ccncc2)cc(OC)c1OC
InChIInChI=1S/C17H17NO6/c1-21-14-8-12(9-15(22-2)16(14)23-3)13(19)10-24-17(20)11-4-6-18-7-5-11/h4-9H,10H2,1-3H3
InChIKeyWZGWOZAXKLGILU-UHFFFAOYSA-N
XLogP2.15
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 9873530
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CID 20725894
1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 4-phenyl-1-(2-pyridin-3-yl-ethyl)-butyl ester
CID 20707827
3-Methoxy-4-(pyridin-4-ylmethoxy)benzaldehyde
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(3Z)-3-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6,7-dimethoxy-1H-isochromen-4-one bromide
CID 168283546
[2-(3,4-Dimethoxyphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2106027
[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 2398662
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2546012
ST51003480
CID 5336233
3,4,5-trimethoxy-N-[4-(pyridine-4-carbonyl)phenyl]benzamide
CID 3767848

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] pyridine-4-carboxylate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] pyridine-4-carboxylate (CID 2362683) is [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] pyridine-4-carboxylate is COc1cc(C(=O)COC(=O)c2ccncc2)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] pyridine-4-carboxylate?
The InChIKey is WZGWOZAXKLGILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-21-14-8-12(9-15(22-2)16(14)23-3)13(19)10-24-17(20)11-4-6-18-7-5-11/h4-9H,10H2,1-3H3.
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] pyridine-4-carboxylate?
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] pyridine-4-carboxylate has a molecular weight of 331.32 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] pyridine-4-carboxylate is sourced from PubChem (CID 2362683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).