ethane;methyl 6-(hydroxymethyl)-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate

C19H21NO4 — CID 144670022

IUPACethane;methyl 6-(hydroxymethyl)-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate
SMILESCC.COC(=O)c1cc(C#Cc2ccc(OC)cc2)cc(CO)n1
InChIInChI=1S/C17H15NO4.C2H6/c1-21-15-7-5-12(6-8-15)3-4-13-9-14(11-19)18-16(10-13)17(20)22-2;1-2/h5-10,19H,11H2,1-2H3;1-2H3
InChIKeyVENVTMLZXOOOCE-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.80
Rot. Bonds3

About ethane;methyl 6-(hydroxymethyl)-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate

ethane;methyl 6-(hydroxymethyl)-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate (PubChem CID 144670022) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethane;methyl 6-(hydroxymethyl)-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl 6-(hydroxymethyl)-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate
PubChem CID144670022
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Nameethane;methyl 6-(hydroxymethyl)-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate
SMILESCC.COC(=O)c1cc(C#Cc2ccc(OC)cc2)cc(CO)n1
InChIInChI=1S/C17H15NO4.C2H6/c1-21-15-7-5-12(6-8-15)3-4-13-9-14(11-19)18-16(10-13)17(20)22-2;1-2/h5-10,19H,11H2,1-2H3;1-2H3
InChIKeyVENVTMLZXOOOCE-UHFFFAOYSA-N
XLogP2.80
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.80
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-(hydroxymethyl)-4-prop-1-ynylpyridine-2-carboxylate
CID 134350178
methyl 6-[[4-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(4-methoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate
CID 89395015
methyl 6-(hydroxymethyl)-4-[2-[4-(10-phenyldec-1-ynyl)phenyl]ethynyl]pyridine-2-carboxylate
CID 167428424
6-[[4,7-bis[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxylic acid;bis(carbon dioxide);europium(2+);methyl 4-[2-(4-methoxyphenyl)ethynyl]-6-[[4-[[4-[2-(4-methoxyphenyl)ethynyl]-6-methyl-2-pyridinyl]methyl]-7-[[6-methyl-4-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate
CID 158550285
methyl 6-(hydroxymethyl)-4-methylpyridine-2-carboxylate
CID 72942071
ethane;methyl 6-(hydroxymethyl)-4-phenylpyridine-2-carboxylate
CID 142291792
methyl 6-(hydroxymethyl)-4-iodopyridine-2-carboxylate
CID 70862034
ethane;methyl 6-(hydroxymethyl)-4-nitropyridine-2-carboxylate
CID 178006746
methyl 6-(bromomethyl)-4-(3-methylpent-1-ynyl)pyridine-2-carboxylate
CID 129309464
methyl 4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]ethynyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate
CID 90296728
methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 170457022
carbon dioxide;methyl 6-(hydroxymethyl)-4-iodopyridine-2-carboxylate;methyl 4-iodo-6-methylpyridine-2-carboxylate
CID 158160079

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 6-(hydroxymethyl)-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate?
The IUPAC name of ethane;methyl 6-(hydroxymethyl)-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate (CID 144670022) is ethane;methyl 6-(hydroxymethyl)-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate.
What is the SMILES notation for ethane;methyl 6-(hydroxymethyl)-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate?
The canonical SMILES for ethane;methyl 6-(hydroxymethyl)-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate is CC.COC(=O)c1cc(C#Cc2ccc(OC)cc2)cc(CO)n1.
What is the InChIKey of ethane;methyl 6-(hydroxymethyl)-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate?
The InChIKey is VENVTMLZXOOOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4.C2H6/c1-21-15-7-5-12(6-8-15)3-4-13-9-14(11-19)18-16(10-13)17(20)22-2;1-2/h5-10,19H,11H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 6-(hydroxymethyl)-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate?
ethane;methyl 6-(hydroxymethyl)-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 6-(hydroxymethyl)-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate is sourced from PubChem (CID 144670022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).