2-ethoxyethyl 3-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]benzoate

C20H22BrNO5 — CID 19171918

IUPAC2-ethoxyethyl 3-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]benzoate
SMILESCCOCCOC(=O)c1cccc(NC(=O)COc2ccc(Br)c(C)c2)c1
InChIInChI=1S/C20H22BrNO5/c1-3-25-9-10-26-20(24)15-5-4-6-16(12-15)22-19(23)13-27-17-7-8-18(21)14(2)11-17/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,22,23)
InChIKeyNGSLKBCMWVGNGC-UHFFFAOYSA-N
MW436.30 g/mol
LogP3.97
Rot. Bonds9

About 2-ethoxyethyl 3-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]benzoate

2-ethoxyethyl 3-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]benzoate (PubChem CID 19171918) has the molecular formula C20H22BrNO5 and a molecular weight of 436.30 g/mol. Its IUPAC name is 2-ethoxyethyl 3-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Name2-ethoxyethyl 3-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]benzoate
PubChem CID19171918
Molecular FormulaC20H22BrNO5
Molecular Weight436.30 g/mol
Exact Mass435.07
IUPAC Name2-ethoxyethyl 3-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]benzoate
SMILESCCOCCOC(=O)c1cccc(NC(=O)COc2ccc(Br)c(C)c2)c1
InChIInChI=1S/C20H22BrNO5/c1-3-25-9-10-26-20(24)15-5-4-6-16(12-15)22-19(23)13-27-17-7-8-18(21)14(2)11-17/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,22,23)
InChIKeyNGSLKBCMWVGNGC-UHFFFAOYSA-N
XLogP3.97
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxyethyl 3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate
CID 19166247
2-(4-bromo-3-methylphenoxy)-N-(3-butoxyphenyl)acetamide
CID 17095041
3-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide
CID 17221937
N-[3-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 17204545
propyl 3-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]benzoate
CID 19201865
propyl 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]benzoate
CID 19167371
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-4-(2-ethoxyethoxy)benzohydrazide
CID 17112781
ethyl 3-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]benzoate
CID 19170913
amino 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 163662061
2-(4-bromo-3-methylphenoxy)-N-(4-methoxyphenyl)acetamide
CID 1010190
propyl 3-[4-(4-chloro-3-methylphenoxy)butanoylamino]benzoate
CID 19191236
methyl 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 730025

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 3-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]benzoate?
The IUPAC name of 2-ethoxyethyl 3-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]benzoate (CID 19171918) is 2-ethoxyethyl 3-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for 2-ethoxyethyl 3-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for 2-ethoxyethyl 3-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]benzoate is CCOCCOC(=O)c1cccc(NC(=O)COc2ccc(Br)c(C)c2)c1.
What is the InChIKey of 2-ethoxyethyl 3-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]benzoate?
The InChIKey is NGSLKBCMWVGNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO5/c1-3-25-9-10-26-20(24)15-5-4-6-16(12-15)22-19(23)13-27-17-7-8-18(21)14(2)11-17/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,22,23).
What are the key properties of 2-ethoxyethyl 3-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]benzoate?
2-ethoxyethyl 3-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]benzoate has a molecular weight of 436.30 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 3-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 19171918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).