methyl 4-[hydroxy-[3-(methoxymethoxy)-4-pyridinyl]methyl]benzoate

C16H17NO5 — CID 69220240

IUPACmethyl 4-[hydroxy-[3-(methoxymethoxy)-4-pyridinyl]methyl]benzoate
SMILESCOCOc1cnccc1C(O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H17NO5/c1-20-10-22-14-9-17-8-7-13(14)15(18)11-3-5-12(6-4-11)16(19)21-2/h3-9,15,18H,10H2,1-2H3
InChIKeyCXOJPVRQAXLBEO-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.93
Rot. Bonds6

About methyl 4-[hydroxy-[3-(methoxymethoxy)-4-pyridinyl]methyl]benzoate

methyl 4-[hydroxy-[3-(methoxymethoxy)-4-pyridinyl]methyl]benzoate (PubChem CID 69220240) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is methyl 4-[hydroxy-[3-(methoxymethoxy)-4-pyridinyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[hydroxy-[3-(methoxymethoxy)-4-pyridinyl]methyl]benzoate
PubChem CID69220240
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Namemethyl 4-[hydroxy-[3-(methoxymethoxy)-4-pyridinyl]methyl]benzoate
SMILESCOCOc1cnccc1C(O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H17NO5/c1-20-10-22-14-9-17-8-7-13(14)15(18)11-3-5-12(6-4-11)16(19)21-2/h3-9,15,18H,10H2,1-2H3
InChIKeyCXOJPVRQAXLBEO-UHFFFAOYSA-N
XLogP1.93
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[hydroxy(naphthalen-1-yl)methyl]benzoate
CID 46217309
methyl 6-(methoxymethoxy)pyridine-3-carboxylate
CID 50896445
(4-tert-butylphenyl)-(3-methoxy-4-pyridinyl)methanol
CID 105066253
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796
methyl 4-(2,2-dimethyl-1-pyridin-4-ylpropyl)benzoate
CID 134080804
methyl 4-(2,2-dimethyl-1-pyrazin-2-ylpropyl)benzoate
CID 134080788
methyl 4-(difluoromethyl)pyridine-3-carboxylate
CID 97181391
3-(methoxymethoxy)pyridine-4-carbaldehyde
CID 45091058
methyl 4-[hydroxy-[4-(methylperoxymethyl)phenyl]methyl]benzoate
CID 89207897
(3,5-dimethoxyphenyl)-(3-methoxy-4-pyridinyl)methanol
CID 105066374
methyl 4-[(4-methoxy-3-pyridinyl)sulfanyl]benzoate
CID 168792580
bis[hydroxy-(4-methoxycarbonylphenyl)methyl]phosphinic acid
CID 122372615

Frequently Asked Questions

What is the IUPAC name of methyl 4-[hydroxy-[3-(methoxymethoxy)-4-pyridinyl]methyl]benzoate?
The IUPAC name of methyl 4-[hydroxy-[3-(methoxymethoxy)-4-pyridinyl]methyl]benzoate (CID 69220240) is methyl 4-[hydroxy-[3-(methoxymethoxy)-4-pyridinyl]methyl]benzoate.
What is the SMILES notation for methyl 4-[hydroxy-[3-(methoxymethoxy)-4-pyridinyl]methyl]benzoate?
The canonical SMILES for methyl 4-[hydroxy-[3-(methoxymethoxy)-4-pyridinyl]methyl]benzoate is COCOc1cnccc1C(O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[hydroxy-[3-(methoxymethoxy)-4-pyridinyl]methyl]benzoate?
The InChIKey is CXOJPVRQAXLBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-20-10-22-14-9-17-8-7-13(14)15(18)11-3-5-12(6-4-11)16(19)21-2/h3-9,15,18H,10H2,1-2H3.
What are the key properties of methyl 4-[hydroxy-[3-(methoxymethoxy)-4-pyridinyl]methyl]benzoate?
methyl 4-[hydroxy-[3-(methoxymethoxy)-4-pyridinyl]methyl]benzoate has a molecular weight of 303.31 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[hydroxy-[3-(methoxymethoxy)-4-pyridinyl]methyl]benzoate is sourced from PubChem (CID 69220240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).