methyl 2-[[4-[(2-bromo-5-fluorobenzoyl)amino]benzoyl]amino]acetate

C17H14BrFN2O4 — CID 46611840

IUPACmethyl 2-[[4-[(2-bromo-5-fluorobenzoyl)amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)c2cc(F)ccc2Br)cc1
InChIInChI=1S/C17H14BrFN2O4/c1-25-15(22)9-20-16(23)10-2-5-12(6-3-10)21-17(24)13-8-11(19)4-7-14(13)18/h2-8H,9H2,1H3,(H,20,23)(H,21,24)
InChIKeyWSBRJCATWVQOJC-UHFFFAOYSA-N
MW409.21 g/mol
LogP2.74
Rot. Bonds5

About methyl 2-[[4-[(2-bromo-5-fluorobenzoyl)amino]benzoyl]amino]acetate

methyl 2-[[4-[(2-bromo-5-fluorobenzoyl)amino]benzoyl]amino]acetate (PubChem CID 46611840) has the molecular formula C17H14BrFN2O4 and a molecular weight of 409.21 g/mol. Its IUPAC name is methyl 2-[[4-[(2-bromo-5-fluorobenzoyl)amino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[(2-bromo-5-fluorobenzoyl)amino]benzoyl]amino]acetate
PubChem CID46611840
Molecular FormulaC17H14BrFN2O4
Molecular Weight409.21 g/mol
Exact Mass408.01
IUPAC Namemethyl 2-[[4-[(2-bromo-5-fluorobenzoyl)amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)c2cc(F)ccc2Br)cc1
InChIInChI=1S/C17H14BrFN2O4/c1-25-15(22)9-20-16(23)10-2-5-12(6-3-10)21-17(24)13-8-11(19)4-7-14(13)18/h2-8H,9H2,1H3,(H,20,23)(H,21,24)
InChIKeyWSBRJCATWVQOJC-UHFFFAOYSA-N
XLogP2.74
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.21
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[4-[(4-fluorobenzoyl)amino]benzoyl]amino]acetate
CID 9049144
methyl 2-[(4-bromo-3-fluorobenzoyl)amino]acetate
CID 47421773
methyl 2-[[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetate
CID 60596590
ethyl 2-[(2-bromo-5-fluorobenzoyl)amino]acetate
CID 47257275
methyl 2-[[4-[(2,5-dichlorobenzoyl)amino]benzoyl]amino]acetate
CID 46828283
methyl 2-[[4-[(4-iodobenzoyl)amino]benzoyl]amino]acetate
CID 46828278
methyl 2-[[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoyl]amino]acetate
CID 46421581
methyl 2-[[4-(propanoylamino)benzoyl]amino]acetate
CID 2985304
2-bromo-5-fluoro-N-pyridin-4-ylbenzamide
CID 24689645
N-[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-5-fluoro-2-iodobenzamide
CID 86878003
2-bromo-5-fluoro-N-(4-sulfamoylphenyl)benzamide
CID 9035116
methyl 2-[[4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoyl]amino]acetate
CID 46636688

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(2-bromo-5-fluorobenzoyl)amino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[(2-bromo-5-fluorobenzoyl)amino]benzoyl]amino]acetate (CID 46611840) is methyl 2-[[4-[(2-bromo-5-fluorobenzoyl)amino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[(2-bromo-5-fluorobenzoyl)amino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[(2-bromo-5-fluorobenzoyl)amino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(NC(=O)c2cc(F)ccc2Br)cc1.
What is the InChIKey of methyl 2-[[4-[(2-bromo-5-fluorobenzoyl)amino]benzoyl]amino]acetate?
The InChIKey is WSBRJCATWVQOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O4/c1-25-15(22)9-20-16(23)10-2-5-12(6-3-10)21-17(24)13-8-11(19)4-7-14(13)18/h2-8H,9H2,1H3,(H,20,23)(H,21,24).
What are the key properties of methyl 2-[[4-[(2-bromo-5-fluorobenzoyl)amino]benzoyl]amino]acetate?
methyl 2-[[4-[(2-bromo-5-fluorobenzoyl)amino]benzoyl]amino]acetate has a molecular weight of 409.21 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(2-bromo-5-fluorobenzoyl)amino]benzoyl]amino]acetate is sourced from PubChem (CID 46611840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).