ethyl 3-bromo-4-[(2-bromofuran-3-carbonyl)amino]benzoate

C14H11Br2NO4 — CID 106853094

IUPACethyl 3-bromo-4-[(2-bromofuran-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccoc2Br)c(Br)c1
InChIInChI=1S/C14H11Br2NO4/c1-2-20-14(19)8-3-4-11(10(15)7-8)17-13(18)9-5-6-21-12(9)16/h3-7H,2H2,1H3,(H,17,18)
InChIKeyKFVHFVBYWKERIN-UHFFFAOYSA-N
MW417.05 g/mol
LogP4.23
Rot. Bonds4

About ethyl 3-bromo-4-[(2-bromofuran-3-carbonyl)amino]benzoate

ethyl 3-bromo-4-[(2-bromofuran-3-carbonyl)amino]benzoate (PubChem CID 106853094) has the molecular formula C14H11Br2NO4 and a molecular weight of 417.05 g/mol. Its IUPAC name is ethyl 3-bromo-4-[(2-bromofuran-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-[(2-bromofuran-3-carbonyl)amino]benzoate
PubChem CID106853094
Molecular FormulaC14H11Br2NO4
Molecular Weight417.05 g/mol
Exact Mass414.91
IUPAC Nameethyl 3-bromo-4-[(2-bromofuran-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccoc2Br)c(Br)c1
InChIInChI=1S/C14H11Br2NO4/c1-2-20-14(19)8-3-4-11(10(15)7-8)17-13(18)9-5-6-21-12(9)16/h3-7H,2H2,1H3,(H,17,18)
InChIKeyKFVHFVBYWKERIN-UHFFFAOYSA-N
XLogP4.23
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.05
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-bromo-4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoate
CID 43623843
ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate
CID 175065504
ethyl 3-bromo-4-(prop-2-enoylamino)benzoate
CID 43623883
ethyl 3-bromo-4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]benzoate
CID 43423490
methyl 3-[(2-bromofuran-3-carbonyl)amino]-4-methylbenzoate
CID 106852729
ethyl 3-bromo-4-[(2-methylpyrazole-3-carbonyl)amino]benzoate
CID 43664920
ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate
CID 79162080
ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
CID 43703064
ethyl 3-bromo-4-(pyridine-3-carbonylamino)benzoate
CID 43623837
ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate
CID 43623852
ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate
CID 62855766
ethyl 3-bromo-4-(1,2,5-thiadiazole-3-carbonylamino)benzoate
CID 43623885

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-[(2-bromofuran-3-carbonyl)amino]benzoate?
The IUPAC name of ethyl 3-bromo-4-[(2-bromofuran-3-carbonyl)amino]benzoate (CID 106853094) is ethyl 3-bromo-4-[(2-bromofuran-3-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 3-bromo-4-[(2-bromofuran-3-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 3-bromo-4-[(2-bromofuran-3-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccoc2Br)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-[(2-bromofuran-3-carbonyl)amino]benzoate?
The InChIKey is KFVHFVBYWKERIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO4/c1-2-20-14(19)8-3-4-11(10(15)7-8)17-13(18)9-5-6-21-12(9)16/h3-7H,2H2,1H3,(H,17,18).
What are the key properties of ethyl 3-bromo-4-[(2-bromofuran-3-carbonyl)amino]benzoate?
ethyl 3-bromo-4-[(2-bromofuran-3-carbonyl)amino]benzoate has a molecular weight of 417.05 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-[(2-bromofuran-3-carbonyl)amino]benzoate is sourced from PubChem (CID 106853094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).