dimethyl 5-(4-amino-2,6-dibromophenoxy)benzene-1,3-dicarboxylate

C16H13Br2NO5 — CID 21252421

IUPACdimethyl 5-(4-amino-2,6-dibromophenoxy)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Oc2c(Br)cc(N)cc2Br)cc(C(=O)OC)c1
InChIInChI=1S/C16H13Br2NO5/c1-22-15(20)8-3-9(16(21)23-2)5-11(4-8)24-14-12(17)6-10(19)7-13(14)18/h3-7H,19H2,1-2H3
InChIKeyTUDAPDDTKPMSFT-UHFFFAOYSA-N
MW459.09 g/mol
LogP4.16
Rot. Bonds4

About dimethyl 5-(4-amino-2,6-dibromophenoxy)benzene-1,3-dicarboxylate

dimethyl 5-(4-amino-2,6-dibromophenoxy)benzene-1,3-dicarboxylate (PubChem CID 21252421) has the molecular formula C16H13Br2NO5 and a molecular weight of 459.09 g/mol. Its IUPAC name is dimethyl 5-(4-amino-2,6-dibromophenoxy)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(4-amino-2,6-dibromophenoxy)benzene-1,3-dicarboxylate
PubChem CID21252421
Molecular FormulaC16H13Br2NO5
Molecular Weight459.09 g/mol
Exact Mass456.92
IUPAC Namedimethyl 5-(4-amino-2,6-dibromophenoxy)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Oc2c(Br)cc(N)cc2Br)cc(C(=O)OC)c1
InChIInChI=1S/C16H13Br2NO5/c1-22-15(20)8-3-9(16(21)23-2)5-11(4-8)24-14-12(17)6-10(19)7-13(14)18/h3-7H,19H2,1-2H3
InChIKeyTUDAPDDTKPMSFT-UHFFFAOYSA-N
XLogP4.16
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.09
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-5-ethoxybenzoate
CID 45089063
methyl 3-amino-5-(2-hydroxyacetyl)benzoate
CID 90265389
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
dimethyl 5-ethenoxybenzene-1,3-dicarboxylate
CID 130409792
methyl 4-(3,5-diiodo-4-methoxyphenoxy)-3,5-diiodobenzoate
CID 24782985
methyl 5-bromoquinazoline-7-carboxylate
CID 171373776
dimethyl 5-formylbenzene-1,3-dicarboxylate
CID 15183982
methyl 5-amino-2-bromo-3-cyanobenzoate
CID 170626203
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
methyl 3-acetyl-5-bromo-4-hydroxybenzoate
CID 15818980
ethane;methyl 3-amino-5-(hydroxymethyl)benzoate
CID 145485073
methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate
CID 57435286

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(4-amino-2,6-dibromophenoxy)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(4-amino-2,6-dibromophenoxy)benzene-1,3-dicarboxylate (CID 21252421) is dimethyl 5-(4-amino-2,6-dibromophenoxy)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(4-amino-2,6-dibromophenoxy)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(4-amino-2,6-dibromophenoxy)benzene-1,3-dicarboxylate is COC(=O)c1cc(Oc2c(Br)cc(N)cc2Br)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(4-amino-2,6-dibromophenoxy)benzene-1,3-dicarboxylate?
The InChIKey is TUDAPDDTKPMSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2NO5/c1-22-15(20)8-3-9(16(21)23-2)5-11(4-8)24-14-12(17)6-10(19)7-13(14)18/h3-7H,19H2,1-2H3.
What are the key properties of dimethyl 5-(4-amino-2,6-dibromophenoxy)benzene-1,3-dicarboxylate?
dimethyl 5-(4-amino-2,6-dibromophenoxy)benzene-1,3-dicarboxylate has a molecular weight of 459.09 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(4-amino-2,6-dibromophenoxy)benzene-1,3-dicarboxylate is sourced from PubChem (CID 21252421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).