methyl 2-[4-[[bromo-(2-chlorophenyl)carbamoyl]amino]phenyl]acetate

C16H14BrClN2O3 — CID 142036150

IUPACmethyl 2-[4-[[bromo-(2-chlorophenyl)carbamoyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=O)N(Br)c2ccccc2Cl)cc1
InChIInChI=1S/C16H14BrClN2O3/c1-23-15(21)10-11-6-8-12(9-7-11)19-16(22)20(17)14-5-3-2-4-13(14)18/h2-9H,10H2,1H3,(H,19,22)
InChIKeyXUFIKWCRTFGDTG-UHFFFAOYSA-N
MW397.66 g/mol
LogP4.40
Rot. Bonds4

About methyl 2-[4-[[bromo-(2-chlorophenyl)carbamoyl]amino]phenyl]acetate

methyl 2-[4-[[bromo-(2-chlorophenyl)carbamoyl]amino]phenyl]acetate (PubChem CID 142036150) has the molecular formula C16H14BrClN2O3 and a molecular weight of 397.66 g/mol. Its IUPAC name is methyl 2-[4-[[bromo-(2-chlorophenyl)carbamoyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[bromo-(2-chlorophenyl)carbamoyl]amino]phenyl]acetate
PubChem CID142036150
Molecular FormulaC16H14BrClN2O3
Molecular Weight397.66 g/mol
Exact Mass395.99
IUPAC Namemethyl 2-[4-[[bromo-(2-chlorophenyl)carbamoyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=O)N(Br)c2ccccc2Cl)cc1
InChIInChI=1S/C16H14BrClN2O3/c1-23-15(21)10-11-6-8-12(9-7-11)19-16(22)20(17)14-5-3-2-4-13(14)18/h2-9H,10H2,1H3,(H,19,22)
InChIKeyXUFIKWCRTFGDTG-UHFFFAOYSA-N
XLogP4.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.66
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(prop-2-ynoylamino)phenyl]acetate
CID 126853006
methyl 2-[4-(phenoxycarbonylamino)phenyl]acetate
CID 10957066
hexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide)
CID 174503010
methyl 2-[3-[(2-chlorophenyl)-ethylcarbamoyl]phenyl]acetate
CID 167956710
CID 172801156
CID 172801156
methyl 2-[4-(prop-2-enoylamino)phenyl]acetate
CID 14209754
methyl 2-[4-[chloro(phenyl)methyl]phenyl]acetate
CID 10826221
[2-(2-chloroanilino)-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8608586
methyl 2-[4-(2-chlorophenyl)sulfonyloxyphenyl]acetate
CID 7937647
methyl 2-[4-[(2-cyanoacetyl)amino]phenyl]acetate
CID 83290938
methyl 2-[4-(methylaminomethyl)phenyl]acetate
CID 23594251
N-(4-acetamidophenyl)-2-(N-acetyl-2-chloroanilino)acetamide
CID 113171239

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[bromo-(2-chlorophenyl)carbamoyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[bromo-(2-chlorophenyl)carbamoyl]amino]phenyl]acetate (CID 142036150) is methyl 2-[4-[[bromo-(2-chlorophenyl)carbamoyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[bromo-(2-chlorophenyl)carbamoyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[bromo-(2-chlorophenyl)carbamoyl]amino]phenyl]acetate is COC(=O)Cc1ccc(NC(=O)N(Br)c2ccccc2Cl)cc1.
What is the InChIKey of methyl 2-[4-[[bromo-(2-chlorophenyl)carbamoyl]amino]phenyl]acetate?
The InChIKey is XUFIKWCRTFGDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O3/c1-23-15(21)10-11-6-8-12(9-7-11)19-16(22)20(17)14-5-3-2-4-13(14)18/h2-9H,10H2,1H3,(H,19,22).
What are the key properties of methyl 2-[4-[[bromo-(2-chlorophenyl)carbamoyl]amino]phenyl]acetate?
methyl 2-[4-[[bromo-(2-chlorophenyl)carbamoyl]amino]phenyl]acetate has a molecular weight of 397.66 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[bromo-(2-chlorophenyl)carbamoyl]amino]phenyl]acetate is sourced from PubChem (CID 142036150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).