ethyl 3-bromo-4-[(5-iodofuran-2-yl)methylamino]benzoate

C14H13BrINO3 — CID 43781190

IUPACethyl 3-bromo-4-[(5-iodofuran-2-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2ccc(I)o2)c(Br)c1
InChIInChI=1S/C14H13BrINO3/c1-2-19-14(18)9-3-5-12(11(15)7-9)17-8-10-4-6-13(16)20-10/h3-7,17H,2,8H2,1H3
InChIKeyAEUSTBCWXWYCDR-UHFFFAOYSA-N
MW450.07 g/mol
LogP4.44
Rot. Bonds5

About ethyl 3-bromo-4-[(5-iodofuran-2-yl)methylamino]benzoate

ethyl 3-bromo-4-[(5-iodofuran-2-yl)methylamino]benzoate (PubChem CID 43781190) has the molecular formula C14H13BrINO3 and a molecular weight of 450.07 g/mol. Its IUPAC name is ethyl 3-bromo-4-[(5-iodofuran-2-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-[(5-iodofuran-2-yl)methylamino]benzoate
PubChem CID43781190
Molecular FormulaC14H13BrINO3
Molecular Weight450.07 g/mol
Exact Mass448.91
IUPAC Nameethyl 3-bromo-4-[(5-iodofuran-2-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2ccc(I)o2)c(Br)c1
InChIInChI=1S/C14H13BrINO3/c1-2-19-14(18)9-3-5-12(11(15)7-9)17-8-10-4-6-13(16)20-10/h3-7,17H,2,8H2,1H3
InChIKeyAEUSTBCWXWYCDR-UHFFFAOYSA-N
XLogP4.44
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.07
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 3-bromo-4-[(5-iodofuran-2-yl)methylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-bromo-4-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate
CID 102832187
ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate
CID 175065504
ethyl 3-bromo-4-[(3-methoxy-3-methylbutyl)amino]benzoate
CID 106675161
ethyl 3-bromo-4-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62656162
ethyl 3-bromo-4-(ethylsulfonylamino)benzoate
CID 43624445
ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate
CID 43623852
ethyl 4-[(2-amino-3-methoxypropanoyl)amino]-3-bromobenzoate
CID 81082689
ethyl 3-bromo-4-[(2-bromofuran-3-carbonyl)amino]benzoate
CID 106853094
ethyl 3-bromo-4-[(2-methylpyrazole-3-carbonyl)amino]benzoate
CID 43664920
ethyl 3-bromo-4-(butan-2-ylamino)benzoate
CID 43684340
ethyl 2-(2-bromo-4-carbamothioylanilino)acetate
CID 82805016
ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate
CID 79162080

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-[(5-iodofuran-2-yl)methylamino]benzoate?
The IUPAC name of ethyl 3-bromo-4-[(5-iodofuran-2-yl)methylamino]benzoate (CID 43781190) is ethyl 3-bromo-4-[(5-iodofuran-2-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 3-bromo-4-[(5-iodofuran-2-yl)methylamino]benzoate?
The canonical SMILES for ethyl 3-bromo-4-[(5-iodofuran-2-yl)methylamino]benzoate is CCOC(=O)c1ccc(NCc2ccc(I)o2)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-[(5-iodofuran-2-yl)methylamino]benzoate?
The InChIKey is AEUSTBCWXWYCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrINO3/c1-2-19-14(18)9-3-5-12(11(15)7-9)17-8-10-4-6-13(16)20-10/h3-7,17H,2,8H2,1H3.
What are the key properties of ethyl 3-bromo-4-[(5-iodofuran-2-yl)methylamino]benzoate?
ethyl 3-bromo-4-[(5-iodofuran-2-yl)methylamino]benzoate has a molecular weight of 450.07 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-[(5-iodofuran-2-yl)methylamino]benzoate is sourced from PubChem (CID 43781190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).