dimethyl 5-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzene-1,3-dicarboxylate

C18H15BrFNO6 — CID 2627534

IUPACdimethyl 5-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COc2ccc(F)cc2Br)cc(C(=O)OC)c1
InChIInChI=1S/C18H15BrFNO6/c1-25-17(23)10-5-11(18(24)26-2)7-13(6-10)21-16(22)9-27-15-4-3-12(20)8-14(15)19/h3-8H,9H2,1-2H3,(H,21,22)
InChIKeyRIQVDUSSQNZXIR-UHFFFAOYSA-N
MW440.22 g/mol
LogP3.18
Rot. Bonds6

About dimethyl 5-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 2627534) has the molecular formula C18H15BrFNO6 and a molecular weight of 440.22 g/mol. Its IUPAC name is dimethyl 5-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID2627534
Molecular FormulaC18H15BrFNO6
Molecular Weight440.22 g/mol
Exact Mass439.01
IUPAC Namedimethyl 5-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COc2ccc(F)cc2Br)cc(C(=O)OC)c1
InChIInChI=1S/C18H15BrFNO6/c1-25-17(23)10-5-11(18(24)26-2)7-13(6-10)21-16(22)9-27-15-4-3-12(20)8-14(15)19/h3-8H,9H2,1-2H3,(H,21,22)
InChIKeyRIQVDUSSQNZXIR-UHFFFAOYSA-N
XLogP3.18
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.22
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl 5-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

methyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate
CID 36533330
ethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate
CID 2627574
2-(2-bromo-4-fluorophenoxy)-N-(3-hydroxy-4-methoxyphenyl)acetamide
CID 7478739
2-(2-bromo-4-fluorophenoxy)-N-methoxyacetamide
CID 51279328
2-(2-bromo-4-methoxyphenoxy)-N-(4-fluorophenyl)acetamide
CID 104704640
methyl 3-bromo-4-[2-(3-bromoanilino)-2-oxoethoxy]benzoate
CID 36531528
2-(2-bromo-4-fluorophenoxy)-N-(4-methylsulfonylphenyl)acetamide
CID 18077210
methyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 18103661
methyl 3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate
CID 19201785
dimethyl 5-[[2-(2-acetamidophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 7867251
2-(2-bromo-4-fluorophenoxy)-N-(2-chloro-4,5-dimethoxyphenyl)acetamide
CID 16602981
2-(2-bromo-4-fluorophenoxy)-N-(3-methylsulfonylphenyl)acetamide
CID 9354027

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzene-1,3-dicarboxylate (CID 2627534) is dimethyl 5-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)COc2ccc(F)cc2Br)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is RIQVDUSSQNZXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFNO6/c1-25-17(23)10-5-11(18(24)26-2)7-13(6-10)21-16(22)9-27-15-4-3-12(20)8-14(15)19/h3-8H,9H2,1-2H3,(H,21,22).
What are the key properties of dimethyl 5-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 440.22 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 2627534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).