ethyl 4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzoate

C17H15BrClNO4 — CID 5254135

IUPACethyl 4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Br)cc1
InChIInChI=1S/C17H15BrClNO4/c1-2-23-17(22)11-3-6-13(7-4-11)20-16(21)10-24-15-8-5-12(19)9-14(15)18/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyNXZWOXGIQYFYGF-UHFFFAOYSA-N
MW412.67 g/mol
LogP4.30
Rot. Bonds6

About ethyl 4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzoate

ethyl 4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzoate (PubChem CID 5254135) has the molecular formula C17H15BrClNO4 and a molecular weight of 412.67 g/mol. Its IUPAC name is ethyl 4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzoate
PubChem CID5254135
Molecular FormulaC17H15BrClNO4
Molecular Weight412.67 g/mol
Exact Mass410.99
IUPAC Nameethyl 4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Br)cc1
InChIInChI=1S/C17H15BrClNO4/c1-2-23-17(22)11-3-6-13(7-4-11)20-16(21)10-24-15-8-5-12(19)9-14(15)18/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyNXZWOXGIQYFYGF-UHFFFAOYSA-N
XLogP4.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.67
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate
CID 2627574
4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-methylbenzamide
CID 8807740
N-(4-aminophenyl)-2-(2-bromo-4-chlorophenoxy)acetamide
CID 29276938
2-(2-bromo-4-chlorophenoxy)-N-(4-propan-2-ylphenyl)acetamide
CID 7708017
N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]propanamide
CID 5229018
2-(2-bromo-4-chlorophenoxy)-N-[4-[4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]phenoxy]phenyl]acetamide
CID 5229732
propyl 4-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzoate
CID 7185050
pentyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzoate
CID 19169101
2-(2-bromo-4-chlorophenoxy)-N-(4-propan-2-yloxyphenyl)acetamide
CID 17340191
hexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate
CID 19170367
2-methoxyethyl 4-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzoate
CID 19169315
3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzamide
CID 25431218

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzoate (CID 5254135) is ethyl 4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Br)cc1.
What is the InChIKey of ethyl 4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzoate?
The InChIKey is NXZWOXGIQYFYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO4/c1-2-23-17(22)11-3-6-13(7-4-11)20-16(21)10-24-15-8-5-12(19)9-14(15)18/h3-9H,2,10H2,1H3,(H,20,21).
What are the key properties of ethyl 4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzoate?
ethyl 4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzoate has a molecular weight of 412.67 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 5254135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).