[2,4-dibromo-6-[[(2-chlorobenzoyl)amino]methyl]phenyl] 2-phenoxyacetate

C22H16Br2ClNO4 — CID 2835899

IUPAC[2,4-dibromo-6-[[(2-chlorobenzoyl)amino]methyl]phenyl] 2-phenoxyacetate
SMILESO=C(COc1ccccc1)Oc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1Cl
InChIInChI=1S/C22H16Br2ClNO4/c23-15-10-14(12-26-22(28)17-8-4-5-9-19(17)25)21(18(24)11-15)30-20(27)13-29-16-6-2-1-3-7-16/h1-11H,12-13H2,(H,26,28)
InChIKeyNPBLUVQMRYMECM-UHFFFAOYSA-N
MW553.63 g/mol
LogP5.78
Rot. Bonds7

About [2,4-dibromo-6-[[(2-chlorobenzoyl)amino]methyl]phenyl] 2-phenoxyacetate

[2,4-dibromo-6-[[(2-chlorobenzoyl)amino]methyl]phenyl] 2-phenoxyacetate (PubChem CID 2835899) has the molecular formula C22H16Br2ClNO4 and a molecular weight of 553.63 g/mol. Its IUPAC name is [2,4-dibromo-6-[[(2-chlorobenzoyl)amino]methyl]phenyl] 2-phenoxyacetate.

Molecular Properties

Compound Name[2,4-dibromo-6-[[(2-chlorobenzoyl)amino]methyl]phenyl] 2-phenoxyacetate
PubChem CID2835899
Molecular FormulaC22H16Br2ClNO4
Molecular Weight553.63 g/mol
Exact Mass550.91
IUPAC Name[2,4-dibromo-6-[[(2-chlorobenzoyl)amino]methyl]phenyl] 2-phenoxyacetate
SMILESO=C(COc1ccccc1)Oc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1Cl
InChIInChI=1S/C22H16Br2ClNO4/c23-15-10-14(12-26-22(28)17-8-4-5-9-19(17)25)21(18(24)11-15)30-20(27)13-29-16-6-2-1-3-7-16/h1-11H,12-13H2,(H,26,28)
InChIKeyNPBLUVQMRYMECM-UHFFFAOYSA-N
XLogP5.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-bromo-2-[[(2-chlorobenzoyl)amino]methyl]-6-methylphenyl] 4-fluorobenzoate
CID 122661330
N-[[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl]-2-nitrobenzamide
CID 134693836
[2,4-dibromo-6-[[(2-nitrobenzoyl)amino]methyl]phenyl] 2-cyanobenzoate
CID 134693831
[2-(benzamidomethyl)-4,6-dibromophenyl] 3-nitrobenzoate
CID 2237882
(2,6-dimethylphenyl) 2-phenoxyacetate
CID 678664
N-[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-2-phenoxyacetamide
CID 7779481
[3,4,6-trichloro-2-[[(2-chlorobenzoyl)amino]methyl]phenyl] propanoate
CID 2243918
2-chloro-N-[(2-fluorophenyl)methyl]benzamide
CID 5082380
[2-(benzamidomethyl)-4,6-dimethylphenyl] 2-(2,4-dichlorophenoxy)acetate
CID 7034493
2-chloro-N-[2-oxo-2-(2-phenoxyethylamino)ethyl]benzamide
CID 26676807
3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoic acid
CID 54854965
2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid
CID 54854905

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[[(2-chlorobenzoyl)amino]methyl]phenyl] 2-phenoxyacetate?
The IUPAC name of [2,4-dibromo-6-[[(2-chlorobenzoyl)amino]methyl]phenyl] 2-phenoxyacetate (CID 2835899) is [2,4-dibromo-6-[[(2-chlorobenzoyl)amino]methyl]phenyl] 2-phenoxyacetate.
What is the SMILES notation for [2,4-dibromo-6-[[(2-chlorobenzoyl)amino]methyl]phenyl] 2-phenoxyacetate?
The canonical SMILES for [2,4-dibromo-6-[[(2-chlorobenzoyl)amino]methyl]phenyl] 2-phenoxyacetate is O=C(COc1ccccc1)Oc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1Cl.
What is the InChIKey of [2,4-dibromo-6-[[(2-chlorobenzoyl)amino]methyl]phenyl] 2-phenoxyacetate?
The InChIKey is NPBLUVQMRYMECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Br2ClNO4/c23-15-10-14(12-26-22(28)17-8-4-5-9-19(17)25)21(18(24)11-15)30-20(27)13-29-16-6-2-1-3-7-16/h1-11H,12-13H2,(H,26,28).
What are the key properties of [2,4-dibromo-6-[[(2-chlorobenzoyl)amino]methyl]phenyl] 2-phenoxyacetate?
[2,4-dibromo-6-[[(2-chlorobenzoyl)amino]methyl]phenyl] 2-phenoxyacetate has a molecular weight of 553.63 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[[(2-chlorobenzoyl)amino]methyl]phenyl] 2-phenoxyacetate is sourced from PubChem (CID 2835899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).