methyl 4,5-dichloro-2-(2-phenylpropanoylamino)benzoate

C17H15Cl2NO3 — CID 68815872

IUPACmethyl 4,5-dichloro-2-(2-phenylpropanoylamino)benzoate
SMILESCOC(=O)c1cc(Cl)c(Cl)cc1NC(=O)C(C)c1ccccc1
InChIInChI=1S/C17H15Cl2NO3/c1-10(11-6-4-3-5-7-11)16(21)20-15-9-14(19)13(18)8-12(15)17(22)23-2/h3-10H,1-2H3,(H,20,21)
InChIKeyDFAAQESNJPMNBT-UHFFFAOYSA-N
MW352.22 g/mol
LogP4.52
Rot. Bonds4

About methyl 4,5-dichloro-2-(2-phenylpropanoylamino)benzoate

methyl 4,5-dichloro-2-(2-phenylpropanoylamino)benzoate (PubChem CID 68815872) has the molecular formula C17H15Cl2NO3 and a molecular weight of 352.22 g/mol. Its IUPAC name is methyl 4,5-dichloro-2-(2-phenylpropanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4,5-dichloro-2-(2-phenylpropanoylamino)benzoate
PubChem CID68815872
Molecular FormulaC17H15Cl2NO3
Molecular Weight352.22 g/mol
Exact Mass351.04
IUPAC Namemethyl 4,5-dichloro-2-(2-phenylpropanoylamino)benzoate
SMILESCOC(=O)c1cc(Cl)c(Cl)cc1NC(=O)C(C)c1ccccc1
InChIInChI=1S/C17H15Cl2NO3/c1-10(11-6-4-3-5-7-11)16(21)20-15-9-14(19)13(18)8-12(15)17(22)23-2/h3-10H,1-2H3,(H,20,21)
InChIKeyDFAAQESNJPMNBT-UHFFFAOYSA-N
XLogP4.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2-phenylpropanoylamino)benzoate
CID 68817246
methyl 2,4-dichloro-6-(2-phenylpropanoylamino)benzoate
CID 68817719
N-(2-chlorophenyl)-2-phenylpropanamide
CID 70678301
methyl 2,4-dichloro-6-(2-phenylpropanoylamino)benzoate;2-phenylpropanoic acid
CID 157481591
(2R)-N-(2,3-dichlorophenyl)-2-phenylpropanamide
CID 97038158
(2S)-N-(4-chloro-2-fluorophenyl)-2-phenylpropanamide
CID 896234
methyl 3-(2-phenylpropanoylamino)benzoate
CID 104916705
methyl 4,5-dichloro-2-(methylamino)benzoate
CID 156642662
(2R)-N-(2,4-dimethoxyphenyl)-2-phenylpropanamide
CID 97038174
methyl 4,5-dimethoxy-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzoate
CID 2827389
methyl 2-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate
CID 4645599
methyl 4,5-dimethoxy-2-[[(2S)-2-(4-nitrophenyl)propanoyl]amino]benzoate
CID 1313519

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dichloro-2-(2-phenylpropanoylamino)benzoate?
The IUPAC name of methyl 4,5-dichloro-2-(2-phenylpropanoylamino)benzoate (CID 68815872) is methyl 4,5-dichloro-2-(2-phenylpropanoylamino)benzoate.
What is the SMILES notation for methyl 4,5-dichloro-2-(2-phenylpropanoylamino)benzoate?
The canonical SMILES for methyl 4,5-dichloro-2-(2-phenylpropanoylamino)benzoate is COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)C(C)c1ccccc1.
What is the InChIKey of methyl 4,5-dichloro-2-(2-phenylpropanoylamino)benzoate?
The InChIKey is DFAAQESNJPMNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO3/c1-10(11-6-4-3-5-7-11)16(21)20-15-9-14(19)13(18)8-12(15)17(22)23-2/h3-10H,1-2H3,(H,20,21).
What are the key properties of methyl 4,5-dichloro-2-(2-phenylpropanoylamino)benzoate?
methyl 4,5-dichloro-2-(2-phenylpropanoylamino)benzoate has a molecular weight of 352.22 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dichloro-2-(2-phenylpropanoylamino)benzoate is sourced from PubChem (CID 68815872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).