[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate

C18H17BrFNO4 — CID 7500277

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)NCCc2ccc(F)cc2)c1
InChIInChI=1S/C18H17BrFNO4/c1-24-14-6-7-16(19)15(10-14)18(23)25-11-17(22)21-9-8-12-2-4-13(20)5-3-12/h2-7,10H,8-9,11H2,1H3,(H,21,22)
InChIKeyINRAKRKKARSFFD-UHFFFAOYSA-N
MW410.24 g/mol
LogP3.11
Rot. Bonds7

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate (PubChem CID 7500277) has the molecular formula C18H17BrFNO4 and a molecular weight of 410.24 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
PubChem CID7500277
Molecular FormulaC18H17BrFNO4
Molecular Weight410.24 g/mol
Exact Mass409.03
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)NCCc2ccc(F)cc2)c1
InChIInChI=1S/C18H17BrFNO4/c1-24-14-6-7-16(19)15(10-14)18(23)25-11-17(22)21-9-8-12-2-4-13(20)5-3-12/h2-7,10H,8-9,11H2,1H3,(H,21,22)
InChIKeyINRAKRKKARSFFD-UHFFFAOYSA-N
XLogP3.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.24
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate
CID 2524308
2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethoxy]-4-methoxybenzamide
CID 18085820
2-(2-acetyl-4-methoxyphenoxy)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 18077065
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2,5-dimethoxybenzoate
CID 16556676
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-fluoro-4-methoxybenzoate
CID 40666503
[2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524188
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846555
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate
CID 8612523
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-2-methylbenzoate
CID 46924977
[2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530910
3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 18107472
[2-(butylcarbamoylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 8733812

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate (CID 7500277) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate is COc1ccc(Br)c(C(=O)OCC(=O)NCCc2ccc(F)cc2)c1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The InChIKey is INRAKRKKARSFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO4/c1-24-14-6-7-16(19)15(10-14)18(23)25-11-17(22)21-9-8-12-2-4-13(20)5-3-12/h2-7,10H,8-9,11H2,1H3,(H,21,22).
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate has a molecular weight of 410.24 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 7500277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).