[(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate

C20H19NO6 — CID 25053659

IUPAC[(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC2(CO)C/C(=C/c3ccccn3)C(=O)O2)cc1
InChIInChI=1S/C20H19NO6/c1-25-17-7-5-14(6-8-17)18(23)26-13-20(12-22)11-15(19(24)27-20)10-16-4-2-3-9-21-16/h2-10,22H,11-13H2,1H3/b15-10-
InChIKeyYYDMEIVVYUPBAW-GDNBJRDFSA-N
MW369.37 g/mol
LogP2.01
Rot. Bonds6

About [(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate

[(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate (PubChem CID 25053659) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is [(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate.

Molecular Properties

Compound Name[(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate
PubChem CID25053659
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name[(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC2(CO)C/C(=C/c3ccccn3)C(=O)O2)cc1
InChIInChI=1S/C20H19NO6/c1-25-17-7-5-14(6-8-17)18(23)26-13-20(12-22)11-15(19(24)27-20)10-16-4-2-3-9-21-16/h2-10,22H,11-13H2,1H3/b15-10-
InChIKeyYYDMEIVVYUPBAW-GDNBJRDFSA-N
XLogP2.01
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate with MolForge

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Related Compounds

5-(Benzyloxy)pyridine-2-carboxylic acid
CID 18379352
1-(2-Hydroxy-4-(2-methylpropoxy)phenyl)-3-(2-pyridinyl)-1-propanone
CID 49869550
(Z)-[Phenyl(pyridin-4-YL)methylidene]amino 4-methoxybenzoate
CID 6383144
Methyl 4-{[5-(trifluoromethyl)-2-pyridinyl]oxy}benzenecarboxylate
CID 1479736
4-{[5-(Trifluoromethyl)pyridin-2-yl]oxy}benzoic acid
CID 3730311
3-Pyridinecarboxylic acid [4-[heptoxy(oxo)methyl]phenyl] ester
CID 4457075
(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-pyridin-2-ylprop-2-en-1-one
CID 25128776
methyl 4-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-2-carboxylate
CID 57414007
3-Methoxy-4-(pyridin-4-ylmethoxy)benzoic acid
CID 16495727
N'-[(4-ethoxybenzoyl)oxy]-2-pyridinecarboximidamide
CID 5349753
N'-{[(4-methoxyphenyl)carbonyl]oxy}pyridine-2-carboximidamide
CID 9593459
Picolinic acid, 5-(p-tolyloxy)-
CID 3055222

Frequently Asked Questions

What is the IUPAC name of [(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate?
The IUPAC name of [(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate (CID 25053659) is [(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate.
What is the SMILES notation for [(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate?
The canonical SMILES for [(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate is COc1ccc(C(=O)OCC2(CO)C/C(=C/c3ccccn3)C(=O)O2)cc1.
What is the InChIKey of [(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate?
The InChIKey is YYDMEIVVYUPBAW-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H19NO6/c1-25-17-7-5-14(6-8-17)18(23)26-13-20(12-22)11-15(19(24)27-20)10-16-4-2-3-9-21-16/h2-10,22H,11-13H2,1H3/b15-10-.
What are the key properties of [(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate?
[(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate has a molecular weight of 369.37 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate is sourced from PubChem (CID 25053659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).