methyl 6-(4-hydroxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate

C18H17NO4 — CID 162785880

IUPACmethyl 6-(4-hydroxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate
SMILESCOC(=O)c1nc(C#CCCO)ccc1OCc1ccccc1
InChIInChI=1S/C18H17NO4/c1-22-18(21)17-16(23-13-14-7-3-2-4-8-14)11-10-15(19-17)9-5-6-12-20/h2-4,7-8,10-11,20H,6,12-13H2,1H3
InChIKeyGFFZPYSHMFREIH-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.18
Rot. Bonds5

About methyl 6-(4-hydroxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate

methyl 6-(4-hydroxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate (PubChem CID 162785880) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 6-(4-hydroxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-hydroxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate
PubChem CID162785880
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namemethyl 6-(4-hydroxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate
SMILESCOC(=O)c1nc(C#CCCO)ccc1OCc1ccccc1
InChIInChI=1S/C18H17NO4/c1-22-18(21)17-16(23-13-14-7-3-2-4-8-14)11-10-15(19-17)9-5-6-12-20/h2-4,7-8,10-11,20H,6,12-13H2,1H3
InChIKeyGFFZPYSHMFREIH-UHFFFAOYSA-N
XLogP2.18
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.18
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

methyl 6-methyl-3-phenylmethoxypyridine-2-carboxylate
CID 145241727
methyl 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate
CID 71538521
methyl 6-[3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]prop-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate
CID 118094166
4-(2-phenylmethoxynaphthalen-1-yl)but-3-yn-1-ol
CID 61029666
3-methoxycarbonyl-4-phenylmethoxypyrazole-1-carboxylic acid
CID 91402164
4-(2-bromo-6-phenylmethoxyphenyl)but-3-yn-1-ol
CID 166771802
methyl 2-[6-(hydroxymethyl)-3-phenylmethoxy-2-pyridinyl]prop-2-enoate
CID 86751043
6-acetamido-3-phenylmethoxypyridine-2-carboxylic acid
CID 15239997
methyl 3-(pyridin-4-ylmethoxy)pyridine-2-carboxylate
CID 59152590
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385
methyl 1-oxido-3-phenylmethoxypyridin-1-ium-2-carboxylate
CID 15239991
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-hydroxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate?
The IUPAC name of methyl 6-(4-hydroxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate (CID 162785880) is methyl 6-(4-hydroxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(4-hydroxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate?
The canonical SMILES for methyl 6-(4-hydroxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate is COC(=O)c1nc(C#CCCO)ccc1OCc1ccccc1.
What is the InChIKey of methyl 6-(4-hydroxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate?
The InChIKey is GFFZPYSHMFREIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-22-18(21)17-16(23-13-14-7-3-2-4-8-14)11-10-15(19-17)9-5-6-12-20/h2-4,7-8,10-11,20H,6,12-13H2,1H3.
What are the key properties of methyl 6-(4-hydroxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate?
methyl 6-(4-hydroxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-hydroxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate is sourced from PubChem (CID 162785880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).