[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate

C18H18FNO4 — CID 8612523

IUPAC[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C18H18FNO4/c1-23-16-7-5-13(6-8-16)9-10-20-17(21)12-24-18(22)14-3-2-4-15(19)11-14/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyXDTTZGFWSFERRQ-UHFFFAOYSA-N
MW331.34 g/mol
LogP2.35
Rot. Bonds7

About [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate (PubChem CID 8612523) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate
PubChem CID8612523
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C18H18FNO4/c1-23-16-7-5-13(6-8-16)9-10-20-17(21)12-24-18(22)14-3-2-4-15(19)11-14/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyXDTTZGFWSFERRQ-UHFFFAOYSA-N
XLogP2.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate with MolForge

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Related Compounds

[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-fluorobenzoate
CID 9198602
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386542
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-methoxybenzoate
CID 9019272
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607642
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204699
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate
CID 9198596
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2358005
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8726499
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556909
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-methoxybenzoate
CID 9011270
[2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate
CID 4125940
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate
CID 9198504

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate?
The IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate (CID 8612523) is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate?
The canonical SMILES for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate is COc1ccc(CCNC(=O)COC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate?
The InChIKey is XDTTZGFWSFERRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4/c1-23-16-7-5-13(6-8-16)9-10-20-17(21)12-24-18(22)14-3-2-4-15(19)11-14/h2-8,11H,9-10,12H2,1H3,(H,20,21).
What are the key properties of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate?
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate has a molecular weight of 331.34 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate is sourced from PubChem (CID 8612523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).