methyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate

C17H15BrN2O4 — CID 108955494

IUPACmethyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C17H15BrN2O4/c1-24-17(23)11-3-2-4-14(9-11)20-16(22)10-15(21)19-13-7-5-12(18)6-8-13/h2-9H,10H2,1H3,(H,19,21)(H,20,22)
InChIKeyNLILXUSIJMXXQD-UHFFFAOYSA-N
MW391.22 g/mol
LogP3.20
Rot. Bonds5

About methyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate

methyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate (PubChem CID 108955494) has the molecular formula C17H15BrN2O4 and a molecular weight of 391.22 g/mol. Its IUPAC name is methyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate
PubChem CID108955494
Molecular FormulaC17H15BrN2O4
Molecular Weight391.22 g/mol
Exact Mass390.02
IUPAC Namemethyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C17H15BrN2O4/c1-24-17(23)11-3-2-4-14(9-11)20-16(22)10-15(21)19-13-7-5-12(18)6-8-13/h2-9H,10H2,1H3,(H,19,21)(H,20,22)
InChIKeyNLILXUSIJMXXQD-UHFFFAOYSA-N
XLogP3.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
methyl 3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate
CID 108956329
methyl 3-[[3-(3,4-difluoroanilino)-3-oxopropanoyl]amino]benzoate
CID 108956359
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
N'-(3-acetamidophenyl)-N-(4-bromophenyl)propanediamide
CID 108955491
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate
CID 7663305
methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate
CID 108945310
methyl 4-[[2-(3-bromoanilino)acetyl]amino]benzoate
CID 603629
methyl 3-[(2-anilino-2-oxoacetyl)amino]benzoate
CID 108986708
methyl 3-[(2-methylsulfonylacetyl)amino]benzoate
CID 61344209
methyl 3-[(2-cyclobutylacetyl)amino]benzoate
CID 103706367
N'-(3-bromophenyl)-N-phenylpropanediamide
CID 108952873

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate (CID 108955494) is methyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CC(=O)Nc2ccc(Br)cc2)c1.
What is the InChIKey of methyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate?
The InChIKey is NLILXUSIJMXXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O4/c1-24-17(23)11-3-2-4-14(9-11)20-16(22)10-15(21)19-13-7-5-12(18)6-8-13/h2-9H,10H2,1H3,(H,19,21)(H,20,22).
What are the key properties of methyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate?
methyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate has a molecular weight of 391.22 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108955494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).