methyl 4-[(2,3-dibromo-3-phenylpropanoyl)amino]benzoate

C17H15Br2NO3 — CID 2788222

IUPACmethyl 4-[(2,3-dibromo-3-phenylpropanoyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(Br)C(Br)c2ccccc2)cc1
InChIInChI=1S/C17H15Br2NO3/c1-23-17(22)12-7-9-13(10-8-12)20-16(21)15(19)14(18)11-5-3-2-4-6-11/h2-10,14-15H,1H3,(H,20,21)
InChIKeyPTSBITYXMQZCRO-UHFFFAOYSA-N
MW441.12 g/mol
LogP4.31
Rot. Bonds5

About methyl 4-[(2,3-dibromo-3-phenylpropanoyl)amino]benzoate

methyl 4-[(2,3-dibromo-3-phenylpropanoyl)amino]benzoate (PubChem CID 2788222) has the molecular formula C17H15Br2NO3 and a molecular weight of 441.12 g/mol. Its IUPAC name is methyl 4-[(2,3-dibromo-3-phenylpropanoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,3-dibromo-3-phenylpropanoyl)amino]benzoate
PubChem CID2788222
Molecular FormulaC17H15Br2NO3
Molecular Weight441.12 g/mol
Exact Mass438.94
IUPAC Namemethyl 4-[(2,3-dibromo-3-phenylpropanoyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(Br)C(Br)c2ccccc2)cc1
InChIInChI=1S/C17H15Br2NO3/c1-23-17(22)12-7-9-13(10-8-12)20-16(21)15(19)14(18)11-5-3-2-4-6-11/h2-10,14-15H,1H3,(H,20,21)
InChIKeyPTSBITYXMQZCRO-UHFFFAOYSA-N
XLogP4.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.12
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(2-bromo-3-methylbutanoyl)amino]benzoate
CID 43346448
methyl 4-(2,3,3-triphenylpropanoylamino)benzoate
CID 2787213
2,3-dibromo-N-(4-nitrophenyl)-3-phenylpropanamide
CID 19167834
methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate
CID 160724491
methyl 4-[(2,2-diphenylacetyl)carbamothioylamino]benzoate
CID 1048113
4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296552
methyl 4-[(2-methyl-3-phenylsulfanylpropanoyl)amino]benzoate
CID 86933350
methyl 4-(1-phenylethylamino)benzoate
CID 43217232
methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate
CID 6994239
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-3-oxo-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 3394738
methane;methyl 4-anilinobenzoate
CID 160948347

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,3-dibromo-3-phenylpropanoyl)amino]benzoate?
The IUPAC name of methyl 4-[(2,3-dibromo-3-phenylpropanoyl)amino]benzoate (CID 2788222) is methyl 4-[(2,3-dibromo-3-phenylpropanoyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(2,3-dibromo-3-phenylpropanoyl)amino]benzoate?
The canonical SMILES for methyl 4-[(2,3-dibromo-3-phenylpropanoyl)amino]benzoate is COC(=O)c1ccc(NC(=O)C(Br)C(Br)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[(2,3-dibromo-3-phenylpropanoyl)amino]benzoate?
The InChIKey is PTSBITYXMQZCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br2NO3/c1-23-17(22)12-7-9-13(10-8-12)20-16(21)15(19)14(18)11-5-3-2-4-6-11/h2-10,14-15H,1H3,(H,20,21).
What are the key properties of methyl 4-[(2,3-dibromo-3-phenylpropanoyl)amino]benzoate?
methyl 4-[(2,3-dibromo-3-phenylpropanoyl)amino]benzoate has a molecular weight of 441.12 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,3-dibromo-3-phenylpropanoyl)amino]benzoate is sourced from PubChem (CID 2788222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).