[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate

C19H19FN2O6 — CID 18193667

IUPAC[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
SMILESCOc1ccc(CN(C)C(=O)COC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C19H19FN2O6/c1-12-4-6-14(9-16(12)22(25)26)19(24)28-11-18(23)21(2)10-13-5-7-17(27-3)15(20)8-13/h4-9H,10-11H2,1-3H3
InChIKeyFPZISZVCDHXXFQ-UHFFFAOYSA-N
MW390.37 g/mol
LogP2.87
Rot. Bonds7

About [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate

[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate (PubChem CID 18193667) has the molecular formula C19H19FN2O6 and a molecular weight of 390.37 g/mol. Its IUPAC name is [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
PubChem CID18193667
Molecular FormulaC19H19FN2O6
Molecular Weight390.37 g/mol
Exact Mass390.12
IUPAC Name[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
SMILESCOc1ccc(CN(C)C(=O)COC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C19H19FN2O6/c1-12-4-6-14(9-16(12)22(25)26)19(24)28-11-18(23)21(2)10-13-5-7-17(27-3)15(20)8-13/h4-9H,10-11H2,1-3H3
InChIKeyFPZISZVCDHXXFQ-UHFFFAOYSA-N
XLogP2.87
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781650
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 55373143
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 55374050
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 55372315
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390256
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 55373466
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390239
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate
CID 55562019
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 55373207
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 18192698
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate
CID 18193762
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 18193527

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate (CID 18193667) is [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate is COc1ccc(CN(C)C(=O)COC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1F.
What is the InChIKey of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The InChIKey is FPZISZVCDHXXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O6/c1-12-4-6-14(9-16(12)22(25)26)19(24)28-11-18(23)21(2)10-13-5-7-17(27-3)15(20)8-13/h4-9H,10-11H2,1-3H3.
What are the key properties of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate has a molecular weight of 390.37 g/mol, XLogP of 2.87, 7 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] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 18193667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).