[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methanol

C17H17NO4 — CID 18674976

IUPAC[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methanol
SMILESCOc1cc(C#Cc2cc(CO)ccn2)cc(OC)c1OC
InChIInChI=1S/C17H17NO4/c1-20-15-9-12(10-16(21-2)17(15)22-3)4-5-14-8-13(11-19)6-7-18-14/h6-10,19H,11H2,1-3H3
InChIKeyRLLXUHDWIXFEFV-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.00
Rot. Bonds4

About [2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methanol

[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methanol (PubChem CID 18674976) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is [2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methanol.

Molecular Properties

Compound Name[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methanol
PubChem CID18674976
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methanol
SMILESCOc1cc(C#Cc2cc(CO)ccn2)cc(OC)c1OC
InChIInChI=1S/C17H17NO4/c1-20-15-9-12(10-16(21-2)17(15)22-3)4-5-14-8-13(11-19)6-7-18-14/h6-10,19H,11H2,1-3H3
InChIKeyRLLXUHDWIXFEFV-UHFFFAOYSA-N
XLogP2.00
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,2-dihydropyridin-4-yl]methyl]-4-[[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methyl]piperazine
CID 142882136
[2-(4-bromobut-1-ynyl)-4-pyridinyl]methanol
CID 170465845
5-[2-(4-ethylphenyl)ethynyl]-1,2,3-trimethoxybenzene
CID 10590035
pyridin-4-ylmethanol;3,4,5-trimethoxybenzoic acid;hydrochloride
CID 20833884
2-[2-(3,5-dimethoxyphenyl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline
CID 171920243
2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene
CID 171920382
3-[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]propan-1-ol
CID 18674989
[3-[5-(hydroxymethyl)-2-methoxyphenyl]-4-methoxyphenyl]methanol
CID 642903
1,2,3-trimethoxy-5-[2-(4-propan-2-ylphenyl)ethynyl]benzene
CID 10495165
1,2,3-trimethoxy-5-[(Z)-6-(3,4,5-trimethoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 171369103
[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methanol
CID 22557920
5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene
CID 170457244

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methanol?
The IUPAC name of [2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methanol (CID 18674976) is [2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methanol.
What is the SMILES notation for [2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methanol?
The canonical SMILES for [2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methanol is COc1cc(C#Cc2cc(CO)ccn2)cc(OC)c1OC.
What is the InChIKey of [2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methanol?
The InChIKey is RLLXUHDWIXFEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-20-15-9-12(10-16(21-2)17(15)22-3)4-5-14-8-13(11-19)6-7-18-14/h6-10,19H,11H2,1-3H3.
What are the key properties of [2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methanol?
[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methanol has a molecular weight of 299.33 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methanol is sourced from PubChem (CID 18674976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).