[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate

C22H26FNO6 — CID 55374050

IUPAC[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1ccc(CN(C)C(=O)COC(=O)c2ccc(OC(C)C)c(OC)c2)cc1F
InChIInChI=1S/C22H26FNO6/c1-14(2)30-19-9-7-16(11-20(19)28-5)22(26)29-13-21(25)24(3)12-15-6-8-18(27-4)17(23)10-15/h6-11,14H,12-13H2,1-5H3
InChIKeyWYHXHUIYKSCYLG-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.45
Rot. Bonds9

About [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate

[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate (PubChem CID 55374050) has the molecular formula C22H26FNO6 and a molecular weight of 419.45 g/mol. Its IUPAC name is [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
PubChem CID55374050
Molecular FormulaC22H26FNO6
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC Name[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1ccc(CN(C)C(=O)COC(=O)c2ccc(OC(C)C)c(OC)c2)cc1F
InChIInChI=1S/C22H26FNO6/c1-14(2)30-19-9-7-16(11-20(19)28-5)22(26)29-13-21(25)24(3)12-15-6-8-18(27-4)17(23)10-15/h6-11,14H,12-13H2,1-5H3
InChIKeyWYHXHUIYKSCYLG-UHFFFAOYSA-N
XLogP3.45
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate with MolForge

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Related Compounds

[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 55373143
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 18193667
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
CID 55373203
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate
CID 55562019
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 55372315
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate
CID 18193762
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200491
2-(2-aminoethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 79473063
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903773
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 18193562
4-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-N,3-dimethylbutanamide
CID 81075378
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The IUPAC name of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate (CID 55374050) is [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate.
What is the SMILES notation for [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The canonical SMILES for [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate is COc1ccc(CN(C)C(=O)COC(=O)c2ccc(OC(C)C)c(OC)c2)cc1F.
What is the InChIKey of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The InChIKey is WYHXHUIYKSCYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO6/c1-14(2)30-19-9-7-16(11-20(19)28-5)22(26)29-13-21(25)24(3)12-15-6-8-18(27-4)17(23)10-15/h6-11,14H,12-13H2,1-5H3.
What are the key properties of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate has a molecular weight of 419.45 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate is sourced from PubChem (CID 55374050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).