methyl 4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate

C20H22BrNO4 — CID 1013614

IUPACmethyl 4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COc2cc(C)c(Br)cc2C(C)C)cc1
InChIInChI=1S/C20H22BrNO4/c1-12(2)16-10-17(21)13(3)9-18(16)26-11-19(23)22-15-7-5-14(6-8-15)20(24)25-4/h5-10,12H,11H2,1-4H3,(H,22,23)
InChIKeyWTIHEHLHCOMDMH-UHFFFAOYSA-N
MW420.30 g/mol
LogP4.69
Rot. Bonds6

About methyl 4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate

methyl 4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate (PubChem CID 1013614) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is methyl 4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate
PubChem CID1013614
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Namemethyl 4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COc2cc(C)c(Br)cc2C(C)C)cc1
InChIInChI=1S/C20H22BrNO4/c1-12(2)16-10-17(21)13(3)9-18(16)26-11-19(23)22-15-7-5-14(6-8-15)20(24)25-4/h5-10,12H,11H2,1-4H3,(H,22,23)
InChIKeyWTIHEHLHCOMDMH-UHFFFAOYSA-N
XLogP4.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate with MolForge

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Related Compounds

2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(4-ethoxyphenyl)acetamide
CID 3280740
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(3-chloro-4-methylphenyl)acetamide
CID 19202385
methyl 4-[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 19205825
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(4-butoxyphenyl)acetamide
CID 19201698
N-[(4-acetylphenyl)carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide
CID 5118567
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(3-fluorophenyl)acetamide
CID 19202062
N-(4-bromo-3-methylphenyl)-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetamide
CID 7959173
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-cyanophenyl)carbamothioyl]acetamide
CID 5118754
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(5-chloro-2-methylphenyl)acetamide
CID 19202393
methyl 2-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3282813
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide
CID 5118752
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(2,4-dichlorophenyl)acetamide
CID 3380158

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate (CID 1013614) is methyl 4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)COc2cc(C)c(Br)cc2C(C)C)cc1.
What is the InChIKey of methyl 4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate?
The InChIKey is WTIHEHLHCOMDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-12(2)16-10-17(21)13(3)9-18(16)26-11-19(23)22-15-7-5-14(6-8-15)20(24)25-4/h5-10,12H,11H2,1-4H3,(H,22,23).
What are the key properties of methyl 4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate?
methyl 4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate has a molecular weight of 420.30 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 1013614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).