methyl 5-[1-(2,6-dibromo-4-methylanilino)ethyl]furan-2-carboxylate

C15H15Br2NO3 — CID 103236832

IUPACmethyl 5-[1-(2,6-dibromo-4-methylanilino)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Nc2c(Br)cc(C)cc2Br)o1
InChIInChI=1S/C15H15Br2NO3/c1-8-6-10(16)14(11(17)7-8)18-9(2)12-4-5-13(21-12)15(19)20-3/h4-7,9,18H,1-3H3
InChIKeyHKNXCYXURFPERW-UHFFFAOYSA-N
MW417.10 g/mol
LogP5.07
Rot. Bonds4

About methyl 5-[1-(2,6-dibromo-4-methylanilino)ethyl]furan-2-carboxylate

methyl 5-[1-(2,6-dibromo-4-methylanilino)ethyl]furan-2-carboxylate (PubChem CID 103236832) has the molecular formula C15H15Br2NO3 and a molecular weight of 417.10 g/mol. Its IUPAC name is methyl 5-[1-(2,6-dibromo-4-methylanilino)ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(2,6-dibromo-4-methylanilino)ethyl]furan-2-carboxylate
PubChem CID103236832
Molecular FormulaC15H15Br2NO3
Molecular Weight417.10 g/mol
Exact Mass414.94
IUPAC Namemethyl 5-[1-(2,6-dibromo-4-methylanilino)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Nc2c(Br)cc(C)cc2Br)o1
InChIInChI=1S/C15H15Br2NO3/c1-8-6-10(16)14(11(17)7-8)18-9(2)12-4-5-13(21-12)15(19)20-3/h4-7,9,18H,1-3H3
InChIKeyHKNXCYXURFPERW-UHFFFAOYSA-N
XLogP5.07
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.10
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(2,6-dibromo-4-methylanilino)ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-(2,6-dibromo-4-methylanilino)ethyl]furan-2-carboxylate (CID 103236832) is methyl 5-[1-(2,6-dibromo-4-methylanilino)ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(2,6-dibromo-4-methylanilino)ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-(2,6-dibromo-4-methylanilino)ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)Nc2c(Br)cc(C)cc2Br)o1.
What is the InChIKey of methyl 5-[1-(2,6-dibromo-4-methylanilino)ethyl]furan-2-carboxylate?
The InChIKey is HKNXCYXURFPERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2NO3/c1-8-6-10(16)14(11(17)7-8)18-9(2)12-4-5-13(21-12)15(19)20-3/h4-7,9,18H,1-3H3.
What are the key properties of methyl 5-[1-(2,6-dibromo-4-methylanilino)ethyl]furan-2-carboxylate?
methyl 5-[1-(2,6-dibromo-4-methylanilino)ethyl]furan-2-carboxylate has a molecular weight of 417.10 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(2,6-dibromo-4-methylanilino)ethyl]furan-2-carboxylate is sourced from PubChem (CID 103236832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).