2-(2-bromo-4-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate

C17H15BrClNO5 — CID 18092693

IUPAC2-(2-bromo-4-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate
SMILESNC(=O)COc1ccc(C(=O)OCCOc2ccc(Cl)cc2Br)cc1
InChIInChI=1S/C17H15BrClNO5/c18-14-9-12(19)3-6-15(14)23-7-8-24-17(22)11-1-4-13(5-2-11)25-10-16(20)21/h1-6,9H,7-8,10H2,(H2,20,21)
InChIKeyUYSGIVLNRKNTEG-UHFFFAOYSA-N
MW428.67 g/mol
LogP3.20
Rot. Bonds8

About 2-(2-bromo-4-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate

2-(2-bromo-4-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate (PubChem CID 18092693) has the molecular formula C17H15BrClNO5 and a molecular weight of 428.67 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate
PubChem CID18092693
Molecular FormulaC17H15BrClNO5
Molecular Weight428.67 g/mol
Exact Mass426.98
IUPAC Name2-(2-bromo-4-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate
SMILESNC(=O)COc1ccc(C(=O)OCCOc2ccc(Cl)cc2Br)cc1
InChIInChI=1S/C17H15BrClNO5/c18-14-9-12(19)3-6-15(14)23-7-8-24-17(22)11-1-4-13(5-2-11)25-10-16(20)21/h1-6,9H,7-8,10H2,(H2,20,21)
InChIKeyUYSGIVLNRKNTEG-UHFFFAOYSA-N
XLogP3.20
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.67
LogP ≤ 53.20
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-(3-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate
CID 18092671
4-[2-(2-bromo-4-chlorophenoxy)ethoxy]aniline
CID 43365979
N-[4-[2-(2-bromo-4-chlorophenoxy)ethoxy]phenyl]acetamide
CID 17430448
2-(4-bromo-3-chlorophenoxy)acetamide
CID 130655715
(3,4-dichlorophenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 18092678
2-(4-chlorophenoxy)ethyl 4-methylbenzoate
CID 126608900
ethyl 4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzoate
CID 5254135
2-(2-bromo-4-chlorophenoxy)ethyl 2-amino-5-nitrobenzoate
CID 18267275
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678570
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate
CID 17151533
(2,4-dichlorophenyl) 4-(2-methoxyethoxy)benzoate
CID 23012898
N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-2-(4-phenylphenoxy)acetohydrazide
CID 2210119

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate (CID 18092693) is 2-(2-bromo-4-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate is NC(=O)COc1ccc(C(=O)OCCOc2ccc(Cl)cc2Br)cc1.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is UYSGIVLNRKNTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO5/c18-14-9-12(19)3-6-15(14)23-7-8-24-17(22)11-1-4-13(5-2-11)25-10-16(20)21/h1-6,9H,7-8,10H2,(H2,20,21).
What are the key properties of 2-(2-bromo-4-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate?
2-(2-bromo-4-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 428.67 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 18092693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).