methyl 4-(3-fluoro-4-pyridinyl)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzoate

C18H20FNO4 — CID 163415091

IUPACmethyl 4-(3-fluoro-4-pyridinyl)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccncc2F)c(C(O)OC(C)(C)C)c1
InChIInChI=1S/C18H20FNO4/c1-18(2,3)24-17(22)14-9-11(16(21)23-4)5-6-12(14)13-7-8-20-10-15(13)19/h5-10,17,22H,1-4H3
InChIKeyADSHFRMFRSOQMK-UHFFFAOYSA-N
MW333.36 g/mol
LogP3.48
Rot. Bonds4

About methyl 4-(3-fluoro-4-pyridinyl)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzoate

methyl 4-(3-fluoro-4-pyridinyl)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzoate (PubChem CID 163415091) has the molecular formula C18H20FNO4 and a molecular weight of 333.36 g/mol. Its IUPAC name is methyl 4-(3-fluoro-4-pyridinyl)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-(3-fluoro-4-pyridinyl)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzoate
PubChem CID163415091
Molecular FormulaC18H20FNO4
Molecular Weight333.36 g/mol
Exact Mass333.14
IUPAC Namemethyl 4-(3-fluoro-4-pyridinyl)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccncc2F)c(C(O)OC(C)(C)C)c1
InChIInChI=1S/C18H20FNO4/c1-18(2,3)24-17(22)14-9-11(16(21)23-4)5-6-12(14)13-7-8-20-10-15(13)19/h5-10,17,22H,1-4H3
InChIKeyADSHFRMFRSOQMK-UHFFFAOYSA-N
XLogP3.48
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-fluoro-4-pyridinyl)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzoate?
The IUPAC name of methyl 4-(3-fluoro-4-pyridinyl)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzoate (CID 163415091) is methyl 4-(3-fluoro-4-pyridinyl)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzoate.
What is the SMILES notation for methyl 4-(3-fluoro-4-pyridinyl)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzoate?
The canonical SMILES for methyl 4-(3-fluoro-4-pyridinyl)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzoate is COC(=O)c1ccc(-c2ccncc2F)c(C(O)OC(C)(C)C)c1.
What is the InChIKey of methyl 4-(3-fluoro-4-pyridinyl)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzoate?
The InChIKey is ADSHFRMFRSOQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO4/c1-18(2,3)24-17(22)14-9-11(16(21)23-4)5-6-12(14)13-7-8-20-10-15(13)19/h5-10,17,22H,1-4H3.
What are the key properties of methyl 4-(3-fluoro-4-pyridinyl)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzoate?
methyl 4-(3-fluoro-4-pyridinyl)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzoate has a molecular weight of 333.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-fluoro-4-pyridinyl)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzoate is sourced from PubChem (CID 163415091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).