methyl 5-bromo-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoate

C18H18BrNO4 — CID 19168737

IUPACmethyl 5-bromo-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(Br)ccc1NC(=O)COc1ccc(C)cc1C
InChIInChI=1S/C18H18BrNO4/c1-11-4-7-16(12(2)8-11)24-10-17(21)20-15-6-5-13(19)9-14(15)18(22)23-3/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyNYAAQKHHIBHXHR-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.87
Rot. Bonds5

About methyl 5-bromo-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoate

methyl 5-bromo-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoate (PubChem CID 19168737) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is methyl 5-bromo-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoate
PubChem CID19168737
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Namemethyl 5-bromo-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(Br)ccc1NC(=O)COc1ccc(C)cc1C
InChIInChI=1S/C18H18BrNO4/c1-11-4-7-16(12(2)8-11)24-10-17(21)20-15-6-5-13(19)9-14(15)18(22)23-3/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyNYAAQKHHIBHXHR-UHFFFAOYSA-N
XLogP3.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-4,5-dimethoxybenzoate
CID 1328483
2-(4-bromo-2-methylphenoxy)-N-(2-methoxy-5-methylphenyl)acetamide
CID 1363313
2-(4-bromo-2-methylphenoxy)-N-[4-[4-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-3-methylphenyl]-2-methylphenyl]acetamide
CID 5180819
2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoic acid
CID 45426301
N-(3-bromophenyl)-2-(2,4-dimethylphenoxy)acetamide
CID 876443
2-(4-bromo-2-methylphenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 695854
methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 2241885
methyl 5-bromo-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 19168722
2-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-N-methylbenzamide
CID 17354006
N-(2,5-dihydroxyphenyl)-2-(2,4-dimethylphenoxy)acetamide
CID 59933606
N-(2-acetamidophenyl)-2-(4-bromo-2-methylphenoxy)acetamide
CID 1328492
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149349

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoate?
The IUPAC name of methyl 5-bromo-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoate (CID 19168737) is methyl 5-bromo-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for methyl 5-bromo-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for methyl 5-bromo-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoate is COC(=O)c1cc(Br)ccc1NC(=O)COc1ccc(C)cc1C.
What is the InChIKey of methyl 5-bromo-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoate?
The InChIKey is NYAAQKHHIBHXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-11-4-7-16(12(2)8-11)24-10-17(21)20-15-6-5-13(19)9-14(15)18(22)23-3/h4-9H,10H2,1-3H3,(H,20,21).
What are the key properties of methyl 5-bromo-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoate?
methyl 5-bromo-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoate has a molecular weight of 392.25 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 19168737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).