4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate

C18H16BrNO5 — CID 7239682

IUPAC4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(C)cc2Br)cc1
InChIInChI=1S/C18H16BrNO5/c1-11-3-8-15(14(19)9-11)20-16(21)10-25-18(23)13-6-4-12(5-7-13)17(22)24-2/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyIEKVGTJGKDHDGA-UHFFFAOYSA-N
MW406.23 g/mol
LogP3.34
Rot. Bonds5

About 4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 7239682) has the molecular formula C18H16BrNO5 and a molecular weight of 406.23 g/mol. Its IUPAC name is 4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID7239682
Molecular FormulaC18H16BrNO5
Molecular Weight406.23 g/mol
Exact Mass405.02
IUPAC Name4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(C)cc2Br)cc1
InChIInChI=1S/C18H16BrNO5/c1-11-3-8-15(14(19)9-11)20-16(21)10-25-18(23)13-6-4-12(5-7-13)17(22)24-2/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyIEKVGTJGKDHDGA-UHFFFAOYSA-N
XLogP3.34
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate (CID 7239682) is 4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(C)cc2Br)cc1.
What is the InChIKey of 4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is IEKVGTJGKDHDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO5/c1-11-3-8-15(14(19)9-11)20-16(21)10-25-18(23)13-6-4-12(5-7-13)17(22)24-2/h3-9H,10H2,1-2H3,(H,20,21).
What are the key properties of 4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 406.23 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 7239682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).