[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate

C17H12BrF2NO4 — CID 35716358

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Br)cc1)OCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H12BrF2NO4/c18-12-4-1-10(2-5-12)17(24)21-8-16(23)25-9-15(22)11-3-6-13(19)14(20)7-11/h1-7H,8-9H2,(H,21,24)
InChIKeyRIOMIKSWUOYJCG-UHFFFAOYSA-N
MW412.19 g/mol
LogP2.88
Rot. Bonds6

About [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate

[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate (PubChem CID 35716358) has the molecular formula C17H12BrF2NO4 and a molecular weight of 412.19 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
PubChem CID35716358
Molecular FormulaC17H12BrF2NO4
Molecular Weight412.19 g/mol
Exact Mass410.99
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Br)cc1)OCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H12BrF2NO4/c18-12-4-1-10(2-5-12)17(24)21-8-16(23)25-9-15(22)11-3-6-13(19)14(20)7-11/h1-7H,8-9H2,(H,21,24)
InChIKeyRIOMIKSWUOYJCG-UHFFFAOYSA-N
XLogP2.88
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.19
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788019
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269498
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate
CID 46814133
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 2165374
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7544118
[2-(4-fluorophenyl)-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate
CID 35651185
4-bromo-N-[2-(3,4-difluoroanilino)-2-oxoethyl]benzamide
CID 7930162
[2-(2-methoxyphenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 9364189
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 27237628
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-[(3-bromobenzoyl)amino]acetate
CID 31667006
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 8521806
cyanomethyl 2-[(4-bromobenzoyl)amino]acetate
CID 9364242

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate (CID 35716358) is [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate is O=C(CNC(=O)c1ccc(Br)cc1)OCC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate?
The InChIKey is RIOMIKSWUOYJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF2NO4/c18-12-4-1-10(2-5-12)17(24)21-8-16(23)25-9-15(22)11-3-6-13(19)14(20)7-11/h1-7H,8-9H2,(H,21,24).
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate has a molecular weight of 412.19 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate is sourced from PubChem (CID 35716358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).