ethyl 2-[3-amino-5-(4-bromo-2-formylphenoxy)phenyl]acetate

C17H16BrNO4 — CID 143849668

IUPACethyl 2-[3-amino-5-(4-bromo-2-formylphenoxy)phenyl]acetate
SMILESCCOC(=O)Cc1cc(N)cc(Oc2ccc(Br)cc2C=O)c1
InChIInChI=1S/C17H16BrNO4/c1-2-22-17(21)7-11-5-14(19)9-15(6-11)23-16-4-3-13(18)8-12(16)10-20/h3-6,8-10H,2,7,19H2,1H3
InChIKeyAMZSWHCSDURSEB-UHFFFAOYSA-N
MW378.22 g/mol
LogP3.74
Rot. Bonds6

About ethyl 2-[3-amino-5-(4-bromo-2-formylphenoxy)phenyl]acetate

ethyl 2-[3-amino-5-(4-bromo-2-formylphenoxy)phenyl]acetate (PubChem CID 143849668) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is ethyl 2-[3-amino-5-(4-bromo-2-formylphenoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-amino-5-(4-bromo-2-formylphenoxy)phenyl]acetate
PubChem CID143849668
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Nameethyl 2-[3-amino-5-(4-bromo-2-formylphenoxy)phenyl]acetate
SMILESCCOC(=O)Cc1cc(N)cc(Oc2ccc(Br)cc2C=O)c1
InChIInChI=1S/C17H16BrNO4/c1-2-22-17(21)7-11-5-14(19)9-15(6-11)23-16-4-3-13(18)8-12(16)10-20/h3-6,8-10H,2,7,19H2,1H3
InChIKeyAMZSWHCSDURSEB-UHFFFAOYSA-N
XLogP3.74
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-bromo-2-formylphenoxy)acetate
CID 880259
ethyl 3-(4-bromo-2-formylphenoxy)propanoate
CID 91656144
ethyl 2-(4-bromo-2-formylphenoxy)pentanoate
CID 83041354
methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate
CID 67347603
ethyl 2-(2-amino-5-bromophenyl)acetate
CID 170997063
(4-bromo-2-formylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012866
5-bromo-2-(3-methoxyphenoxy)benzaldehyde
CID 114061306
3-(2,4-dibromophenoxy)-5-ethoxyaniline
CID 80747735
ethyl 2-[7-(3,5-dimethylphenoxy)-1-benzofuran-5-yl]acetate
CID 58820086
ethyl 4-(4-bromo-2-formyl-N-methylanilino)butanoate
CID 11393289
ethyl 2-(4-bromo-5-formyl-2-methylphenyl)acetate
CID 171010282
(4-bromo-2-formylphenyl) 2,2-dimethylpropanoate
CID 134095044

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-amino-5-(4-bromo-2-formylphenoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[3-amino-5-(4-bromo-2-formylphenoxy)phenyl]acetate (CID 143849668) is ethyl 2-[3-amino-5-(4-bromo-2-formylphenoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-amino-5-(4-bromo-2-formylphenoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-amino-5-(4-bromo-2-formylphenoxy)phenyl]acetate is CCOC(=O)Cc1cc(N)cc(Oc2ccc(Br)cc2C=O)c1.
What is the InChIKey of ethyl 2-[3-amino-5-(4-bromo-2-formylphenoxy)phenyl]acetate?
The InChIKey is AMZSWHCSDURSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-2-22-17(21)7-11-5-14(19)9-15(6-11)23-16-4-3-13(18)8-12(16)10-20/h3-6,8-10H,2,7,19H2,1H3.
What are the key properties of ethyl 2-[3-amino-5-(4-bromo-2-formylphenoxy)phenyl]acetate?
ethyl 2-[3-amino-5-(4-bromo-2-formylphenoxy)phenyl]acetate has a molecular weight of 378.22 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-amino-5-(4-bromo-2-formylphenoxy)phenyl]acetate is sourced from PubChem (CID 143849668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).