methyl 3,5-dibromo-2-[1-(5-bromofuran-2-yl)ethylamino]benzoate

C14H12Br3NO3 — CID 104652809

IUPACmethyl 3,5-dibromo-2-[1-(5-bromofuran-2-yl)ethylamino]benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC(C)c1ccc(Br)o1
InChIInChI=1S/C14H12Br3NO3/c1-7(11-3-4-12(17)21-11)18-13-9(14(19)20-2)5-8(15)6-10(13)16/h3-7,18H,1-2H3
InChIKeyOWOPYAMTXUHLSZ-UHFFFAOYSA-N
MW481.97 g/mol
LogP5.53
Rot. Bonds4

About methyl 3,5-dibromo-2-[1-(5-bromofuran-2-yl)ethylamino]benzoate

methyl 3,5-dibromo-2-[1-(5-bromofuran-2-yl)ethylamino]benzoate (PubChem CID 104652809) has the molecular formula C14H12Br3NO3 and a molecular weight of 481.97 g/mol. Its IUPAC name is methyl 3,5-dibromo-2-[1-(5-bromofuran-2-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 3,5-dibromo-2-[1-(5-bromofuran-2-yl)ethylamino]benzoate
PubChem CID104652809
Molecular FormulaC14H12Br3NO3
Molecular Weight481.97 g/mol
Exact Mass478.84
IUPAC Namemethyl 3,5-dibromo-2-[1-(5-bromofuran-2-yl)ethylamino]benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC(C)c1ccc(Br)o1
InChIInChI=1S/C14H12Br3NO3/c1-7(11-3-4-12(17)21-11)18-13-9(14(19)20-2)5-8(15)6-10(13)16/h3-7,18H,1-2H3
InChIKeyOWOPYAMTXUHLSZ-UHFFFAOYSA-N
XLogP5.53
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.97
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3,5-dibromo-2-[1-(5-bromothiophen-2-yl)ethylamino]benzoate
CID 63451797
methyl 3,5-dibromo-2-(1-cyclopropylethylamino)benzoate
CID 63451581
methyl 3,5-dibromo-2-[1-(1-methylcyclopropyl)ethylamino]benzoate
CID 63452066
methyl 5-[1-(2,6-dibromo-4-methylanilino)ethyl]furan-2-carboxylate
CID 103236832
methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate
CID 63451582
methyl 3,5-dibromo-2-(2-hydroxyethoxycarbonylamino)benzoate
CID 79345517
methyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate
CID 81412150
methyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate
CID 54863064
methyl (2S)-2-[1-(5-bromofuran-2-yl)ethylamino]propanoate
CID 104652541
methyl 3,5-dibromo-2-(furan-3-ylmethylamino)benzoate
CID 63450833
methyl 3,5-dibromo-2-(hexylamino)benzoate
CID 63451536
3-[1-(5-bromofuran-2-yl)ethylamino]-4-methylbenzoic acid
CID 104652572

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dibromo-2-[1-(5-bromofuran-2-yl)ethylamino]benzoate?
The IUPAC name of methyl 3,5-dibromo-2-[1-(5-bromofuran-2-yl)ethylamino]benzoate (CID 104652809) is methyl 3,5-dibromo-2-[1-(5-bromofuran-2-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 3,5-dibromo-2-[1-(5-bromofuran-2-yl)ethylamino]benzoate?
The canonical SMILES for methyl 3,5-dibromo-2-[1-(5-bromofuran-2-yl)ethylamino]benzoate is COC(=O)c1cc(Br)cc(Br)c1NC(C)c1ccc(Br)o1.
What is the InChIKey of methyl 3,5-dibromo-2-[1-(5-bromofuran-2-yl)ethylamino]benzoate?
The InChIKey is OWOPYAMTXUHLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br3NO3/c1-7(11-3-4-12(17)21-11)18-13-9(14(19)20-2)5-8(15)6-10(13)16/h3-7,18H,1-2H3.
What are the key properties of methyl 3,5-dibromo-2-[1-(5-bromofuran-2-yl)ethylamino]benzoate?
methyl 3,5-dibromo-2-[1-(5-bromofuran-2-yl)ethylamino]benzoate has a molecular weight of 481.97 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dibromo-2-[1-(5-bromofuran-2-yl)ethylamino]benzoate is sourced from PubChem (CID 104652809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).