ethyl 5-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-chlorobenzoate

C17H14BrCl2NO4 — CID 92646634

IUPACethyl 5-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1cc(NC(=O)COc2ccc(Br)cc2Cl)ccc1Cl
InChIInChI=1S/C17H14BrCl2NO4/c1-2-24-17(23)12-8-11(4-5-13(12)19)21-16(22)9-25-15-6-3-10(18)7-14(15)20/h3-8H,2,9H2,1H3,(H,21,22)
InChIKeyHGLGSCNPJREDFV-UHFFFAOYSA-N
MW447.11 g/mol
LogP4.95
Rot. Bonds6

About ethyl 5-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-chlorobenzoate

ethyl 5-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-chlorobenzoate (PubChem CID 92646634) has the molecular formula C17H14BrCl2NO4 and a molecular weight of 447.11 g/mol. Its IUPAC name is ethyl 5-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 5-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-chlorobenzoate
PubChem CID92646634
Molecular FormulaC17H14BrCl2NO4
Molecular Weight447.11 g/mol
Exact Mass444.95
IUPAC Nameethyl 5-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1cc(NC(=O)COc2ccc(Br)cc2Cl)ccc1Cl
InChIInChI=1S/C17H14BrCl2NO4/c1-2-24-17(23)12-8-11(4-5-13(12)19)21-16(22)9-25-15-6-3-10(18)7-14(15)20/h3-8H,2,9H2,1H3,(H,21,22)
InChIKeyHGLGSCNPJREDFV-UHFFFAOYSA-N
XLogP4.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.11
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[2-(4-bromophenoxy)acetyl]amino]-2-chlorobenzoate
CID 92677982
2-(4-bromo-2-chlorophenoxy)-N-[4-(diethylamino)phenyl]acetamide
CID 1015139
ethyl 2-chloro-4-[[2-(2-chlorophenoxy)acetyl]amino]benzoate
CID 28564603
ethyl 2-[2-(3,4-dichloroanilino)-2-oxoethoxy]benzoate
CID 7694682
4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-N-ethylbenzamide
CID 17234319
ethyl 4-[2-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932707
2-(4-bromo-2-chlorophenoxy)-N-[4-[(2S)-butan-2-yl]phenyl]acetamide
CID 7313472
2-(4-bromo-2-chlorophenoxy)-N-(4-butan-2-ylphenyl)acetamide
CID 4623642
2-[4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]phenyl]-N-methylacetamide
CID 35365453
4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-N-methylbenzamide
CID 9289895
ethyl 5-[[2-(2-aminobenzoyl)oxyacetyl]amino]-2-chlorobenzoate
CID 3505157
4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 3650888

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-chlorobenzoate?
The IUPAC name of ethyl 5-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-chlorobenzoate (CID 92646634) is ethyl 5-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-chlorobenzoate.
What is the SMILES notation for ethyl 5-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-chlorobenzoate?
The canonical SMILES for ethyl 5-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-chlorobenzoate is CCOC(=O)c1cc(NC(=O)COc2ccc(Br)cc2Cl)ccc1Cl.
What is the InChIKey of ethyl 5-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-chlorobenzoate?
The InChIKey is HGLGSCNPJREDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrCl2NO4/c1-2-24-17(23)12-8-11(4-5-13(12)19)21-16(22)9-25-15-6-3-10(18)7-14(15)20/h3-8H,2,9H2,1H3,(H,21,22).
What are the key properties of ethyl 5-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-chlorobenzoate?
ethyl 5-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-chlorobenzoate has a molecular weight of 447.11 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 92646634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).