ethyl 4-acetamido-5-bromo-2-ethoxybenzoate

C13H16BrNO4 — CID 162515859

IUPACethyl 4-acetamido-5-bromo-2-ethoxybenzoate
SMILESCCOC(=O)c1cc(Br)c(NC(C)=O)cc1OCC
InChIInChI=1S/C13H16BrNO4/c1-4-18-12-7-11(15-8(3)16)10(14)6-9(12)13(17)19-5-2/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyQYFOWMNKCFMXOK-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.98
Rot. Bonds5

About ethyl 4-acetamido-5-bromo-2-ethoxybenzoate

ethyl 4-acetamido-5-bromo-2-ethoxybenzoate (PubChem CID 162515859) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is ethyl 4-acetamido-5-bromo-2-ethoxybenzoate.

Molecular Properties

Compound Nameethyl 4-acetamido-5-bromo-2-ethoxybenzoate
PubChem CID162515859
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Nameethyl 4-acetamido-5-bromo-2-ethoxybenzoate
SMILESCCOC(=O)c1cc(Br)c(NC(C)=O)cc1OCC
InChIInChI=1S/C13H16BrNO4/c1-4-18-12-7-11(15-8(3)16)10(14)6-9(12)13(17)19-5-2/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyQYFOWMNKCFMXOK-UHFFFAOYSA-N
XLogP2.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-chloro-2,4-diethoxybenzoate
CID 82551541
1-(5-bromo-2,4-diethoxyphenyl)ethanone
CID 17245123
(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012871
N-[4-bromo-5-ethoxy-2-[(4-ethylphenyl)methyl]phenyl]acetamide
CID 69260062
4-amino-N-(2-bromo-4,5-diethoxyphenyl)pentanamide;hydrochloride
CID 120561096
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
2-(4-aminophenyl)-N-(2-bromo-4,5-diethoxyphenyl)acetamide
CID 119745056
ethyl 2,5-dibromo-4-propanoylbenzoate
CID 142541176
ethyl 4-ethoxy-2,5-dimethylbenzoate
CID 82552309
2-(4-aminophenyl)-N-(2-bromo-4,5-diethoxyphenyl)acetamide;hydrochloride
CID 119745055
ethyl 4-carbamoyl-2-ethoxybenzoate
CID 132570188
ethyl 5-bromo-2-ethoxy-6-(methylamino)pyridine-3-carboxylate
CID 10870395

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetamido-5-bromo-2-ethoxybenzoate?
The IUPAC name of ethyl 4-acetamido-5-bromo-2-ethoxybenzoate (CID 162515859) is ethyl 4-acetamido-5-bromo-2-ethoxybenzoate.
What is the SMILES notation for ethyl 4-acetamido-5-bromo-2-ethoxybenzoate?
The canonical SMILES for ethyl 4-acetamido-5-bromo-2-ethoxybenzoate is CCOC(=O)c1cc(Br)c(NC(C)=O)cc1OCC.
What is the InChIKey of ethyl 4-acetamido-5-bromo-2-ethoxybenzoate?
The InChIKey is QYFOWMNKCFMXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-4-18-12-7-11(15-8(3)16)10(14)6-9(12)13(17)19-5-2/h6-7H,4-5H2,1-3H3,(H,15,16).
What are the key properties of ethyl 4-acetamido-5-bromo-2-ethoxybenzoate?
ethyl 4-acetamido-5-bromo-2-ethoxybenzoate has a molecular weight of 330.18 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetamido-5-bromo-2-ethoxybenzoate is sourced from PubChem (CID 162515859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).