methyl 5-fluoro-2-methoxy-4-[(1S)-1-pyridin-4-ylethoxy]benzoate

C16H16FNO4 — CID 22883081

IUPACmethyl 5-fluoro-2-methoxy-4-[(1S)-1-pyridin-4-ylethoxy]benzoate
SMILESCOC(=O)c1cc(F)c(O[C@@H](C)c2ccncc2)cc1OC
InChIInChI=1S/C16H16FNO4/c1-10(11-4-6-18-7-5-11)22-15-9-14(20-2)12(8-13(15)17)16(19)21-3/h4-10H,1-3H3/t10-/m0/s1
InChIKeyKGXYRHIIJQAGLX-JTQLQIEISA-N
MW305.31 g/mol
LogP3.16
Rot. Bonds5

About methyl 5-fluoro-2-methoxy-4-[(1S)-1-pyridin-4-ylethoxy]benzoate

methyl 5-fluoro-2-methoxy-4-[(1S)-1-pyridin-4-ylethoxy]benzoate (PubChem CID 22883081) has the molecular formula C16H16FNO4 and a molecular weight of 305.31 g/mol. Its IUPAC name is methyl 5-fluoro-2-methoxy-4-[(1S)-1-pyridin-4-ylethoxy]benzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-methoxy-4-[(1S)-1-pyridin-4-ylethoxy]benzoate
PubChem CID22883081
Molecular FormulaC16H16FNO4
Molecular Weight305.31 g/mol
Exact Mass305.11
IUPAC Namemethyl 5-fluoro-2-methoxy-4-[(1S)-1-pyridin-4-ylethoxy]benzoate
SMILESCOC(=O)c1cc(F)c(O[C@@H](C)c2ccncc2)cc1OC
InChIInChI=1S/C16H16FNO4/c1-10(11-4-6-18-7-5-11)22-15-9-14(20-2)12(8-13(15)17)16(19)21-3/h4-10H,1-3H3/t10-/m0/s1
InChIKeyKGXYRHIIJQAGLX-JTQLQIEISA-N
XLogP3.16
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 107259817
methyl 5-amino-2-(1-phenylethoxy)benzoate
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methyl 3-methoxy-4-[(1S)-1-phenylethoxy]benzoate
CID 121407788
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
4-amino-2-methoxy-N-[(1S)-1-pyridin-4-ylethyl]benzamide
CID 107207961
methyl 4-propan-2-yloxypyridine-3-carboxylate
CID 132587581
methyl 4-butan-2-yl-2-methoxybenzoate
CID 123894176
1-(3-fluoro-4-methoxyphenyl)-2-pyridin-4-ylpropan-1-amine
CID 66446948
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-pyridin-4-ylsulfanylacetamide
CID 31732418
[(1S)-1-pyridin-4-ylethyl] 3-hydroxy-7-methoxynaphthalene-2-carboxylate
CID 11359187
methyl 2,4-dimethoxy-5-sulfamoylbenzoate
CID 63840880

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-methoxy-4-[(1S)-1-pyridin-4-ylethoxy]benzoate?
The IUPAC name of methyl 5-fluoro-2-methoxy-4-[(1S)-1-pyridin-4-ylethoxy]benzoate (CID 22883081) is methyl 5-fluoro-2-methoxy-4-[(1S)-1-pyridin-4-ylethoxy]benzoate.
What is the SMILES notation for methyl 5-fluoro-2-methoxy-4-[(1S)-1-pyridin-4-ylethoxy]benzoate?
The canonical SMILES for methyl 5-fluoro-2-methoxy-4-[(1S)-1-pyridin-4-ylethoxy]benzoate is COC(=O)c1cc(F)c(O[C@@H](C)c2ccncc2)cc1OC.
What is the InChIKey of methyl 5-fluoro-2-methoxy-4-[(1S)-1-pyridin-4-ylethoxy]benzoate?
The InChIKey is KGXYRHIIJQAGLX-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16FNO4/c1-10(11-4-6-18-7-5-11)22-15-9-14(20-2)12(8-13(15)17)16(19)21-3/h4-10H,1-3H3/t10-/m0/s1.
What are the key properties of methyl 5-fluoro-2-methoxy-4-[(1S)-1-pyridin-4-ylethoxy]benzoate?
methyl 5-fluoro-2-methoxy-4-[(1S)-1-pyridin-4-ylethoxy]benzoate has a molecular weight of 305.31 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-methoxy-4-[(1S)-1-pyridin-4-ylethoxy]benzoate is sourced from PubChem (CID 22883081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).