1-O-ethyl 3-O-methyl 2-[[6-(4-fluorophenyl)-3-pyridinyl]methoxy]-2-methylpropanedioate

C19H20FNO5 — CID 90294914

IUPAC1-O-ethyl 3-O-methyl 2-[[6-(4-fluorophenyl)-3-pyridinyl]methoxy]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(OCc1ccc(-c2ccc(F)cc2)nc1)C(=O)OC
InChIInChI=1S/C19H20FNO5/c1-4-25-18(23)19(2,17(22)24-3)26-12-13-5-10-16(21-11-13)14-6-8-15(20)9-7-14/h5-11H,4,12H2,1-3H3
InChIKeyWFHZKPFAIWNDKK-UHFFFAOYSA-N
MW361.37 g/mol
LogP2.90
Rot. Bonds7

About 1-O-ethyl 3-O-methyl 2-[[6-(4-fluorophenyl)-3-pyridinyl]methoxy]-2-methylpropanedioate

1-O-ethyl 3-O-methyl 2-[[6-(4-fluorophenyl)-3-pyridinyl]methoxy]-2-methylpropanedioate (PubChem CID 90294914) has the molecular formula C19H20FNO5 and a molecular weight of 361.37 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl 2-[[6-(4-fluorophenyl)-3-pyridinyl]methoxy]-2-methylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl 2-[[6-(4-fluorophenyl)-3-pyridinyl]methoxy]-2-methylpropanedioate
PubChem CID90294914
Molecular FormulaC19H20FNO5
Molecular Weight361.37 g/mol
Exact Mass361.13
IUPAC Name1-O-ethyl 3-O-methyl 2-[[6-(4-fluorophenyl)-3-pyridinyl]methoxy]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(OCc1ccc(-c2ccc(F)cc2)nc1)C(=O)OC
InChIInChI=1S/C19H20FNO5/c1-4-25-18(23)19(2,17(22)24-3)26-12-13-5-10-16(21-11-13)14-6-8-15(20)9-7-14/h5-11H,4,12H2,1-3H3
InChIKeyWFHZKPFAIWNDKK-UHFFFAOYSA-N
XLogP2.90
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-methyl-2-[(4-phenylphenyl)methoxy]propanedioate
CID 67230867
methyl 2-[4-(5-fluoro-2-pyridinyl)phenyl]acetate
CID 86637794
ethyl 2-[4-[5-(2-aminoethyl)-2-pyridinyl]phenoxy]-2-methylpropanoate
CID 58148701
ethyl 5-fluoro-2-(4-fluorophenyl)pyridine-4-carboxylate
CID 156896155
ethyl 2-methyl-2-methylsulfonyl-4-(6-phenyl-3-pyridinyl)butanoate
CID 170986767
ethyl 3-[4-(5-methyl-2-pyridinyl)phenyl]propanoate
CID 67182542
ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropanoate
CID 177220599
6-(4-fluorophenyl)pyridine-3-carboxylic acid
CID 22730186
2-[(4-fluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899520
ethyl (2S)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)-2-phenylmethoxypropanoate
CID 122367679
ethyl 4-(4-fluorophenyl)-6-(4-methoxyphenyl)pyridine-3-carboxylate
CID 132851457
ethyl 4-(5-hydroxy-2-pyridinyl)benzoate
CID 53229560

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl 2-[[6-(4-fluorophenyl)-3-pyridinyl]methoxy]-2-methylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-methyl 2-[[6-(4-fluorophenyl)-3-pyridinyl]methoxy]-2-methylpropanedioate (CID 90294914) is 1-O-ethyl 3-O-methyl 2-[[6-(4-fluorophenyl)-3-pyridinyl]methoxy]-2-methylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl 2-[[6-(4-fluorophenyl)-3-pyridinyl]methoxy]-2-methylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-methyl 2-[[6-(4-fluorophenyl)-3-pyridinyl]methoxy]-2-methylpropanedioate is CCOC(=O)C(C)(OCc1ccc(-c2ccc(F)cc2)nc1)C(=O)OC.
What is the InChIKey of 1-O-ethyl 3-O-methyl 2-[[6-(4-fluorophenyl)-3-pyridinyl]methoxy]-2-methylpropanedioate?
The InChIKey is WFHZKPFAIWNDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO5/c1-4-25-18(23)19(2,17(22)24-3)26-12-13-5-10-16(21-11-13)14-6-8-15(20)9-7-14/h5-11H,4,12H2,1-3H3.
What are the key properties of 1-O-ethyl 3-O-methyl 2-[[6-(4-fluorophenyl)-3-pyridinyl]methoxy]-2-methylpropanedioate?
1-O-ethyl 3-O-methyl 2-[[6-(4-fluorophenyl)-3-pyridinyl]methoxy]-2-methylpropanedioate has a molecular weight of 361.37 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl 2-[[6-(4-fluorophenyl)-3-pyridinyl]methoxy]-2-methylpropanedioate is sourced from PubChem (CID 90294914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).