methyl 5-[(2-bromo-4-chloroanilino)methyl]furan-3-carboxylate

C13H11BrClNO3 — CID 104609130

IUPACmethyl 5-[(2-bromo-4-chloroanilino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C13H11BrClNO3/c1-18-13(17)8-4-10(19-7-8)6-16-12-3-2-9(15)5-11(12)14/h2-5,7,16H,6H2,1H3
InChIKeyVDGNGGIFPKQIJM-UHFFFAOYSA-N
MW344.59 g/mol
LogP4.09
Rot. Bonds4

About methyl 5-[(2-bromo-4-chloroanilino)methyl]furan-3-carboxylate

methyl 5-[(2-bromo-4-chloroanilino)methyl]furan-3-carboxylate (PubChem CID 104609130) has the molecular formula C13H11BrClNO3 and a molecular weight of 344.59 g/mol. Its IUPAC name is methyl 5-[(2-bromo-4-chloroanilino)methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-bromo-4-chloroanilino)methyl]furan-3-carboxylate
PubChem CID104609130
Molecular FormulaC13H11BrClNO3
Molecular Weight344.59 g/mol
Exact Mass342.96
IUPAC Namemethyl 5-[(2-bromo-4-chloroanilino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C13H11BrClNO3/c1-18-13(17)8-4-10(19-7-8)6-16-12-3-2-9(15)5-11(12)14/h2-5,7,16H,6H2,1H3
InChIKeyVDGNGGIFPKQIJM-UHFFFAOYSA-N
XLogP4.09
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.59
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-[(2-bromo-4-chloroanilino)methyl]furan-3-carboxylate 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

methyl 5-[(3-bromo-5-chloro-2-methoxyanilino)methyl]furan-3-carboxylate
CID 104585695
methyl 5-[(2-chloro-4-fluoroanilino)methyl]furan-3-carboxylate
CID 104608171
methyl 5-[(2-fluoroanilino)methyl]furan-3-carboxylate
CID 104585655
methyl 5-[(2-fluoro-5-methoxyanilino)methyl]furan-3-carboxylate
CID 104585663
methyl 5-[(4-hydroxy-2-methylanilino)methyl]furan-3-carboxylate
CID 104608982
methyl 6-[(2-bromo-4-chloroanilino)methyl]pyridine-3-carboxylate
CID 81270988
methyl 5-[[(4-chlorophenyl)methylamino]methyl]furan-3-carboxylate
CID 104585879
methyl 5-[(2-ethylanilino)methyl]furan-3-carboxylate
CID 104585593
methyl 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylate
CID 104585702
[5-[(2-bromo-4-chloroanilino)methyl]furan-2-yl]methanol
CID 81263655
methyl 5-[(4-chloro-3-methoxyanilino)methyl]furan-3-carboxylate
CID 107272142
methyl 5-[(3-chloro-4-methoxyanilino)methyl]furan-3-carboxylate
CID 104585623

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-bromo-4-chloroanilino)methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[(2-bromo-4-chloroanilino)methyl]furan-3-carboxylate (CID 104609130) is methyl 5-[(2-bromo-4-chloroanilino)methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[(2-bromo-4-chloroanilino)methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[(2-bromo-4-chloroanilino)methyl]furan-3-carboxylate is COC(=O)c1coc(CNc2ccc(Cl)cc2Br)c1.
What is the InChIKey of methyl 5-[(2-bromo-4-chloroanilino)methyl]furan-3-carboxylate?
The InChIKey is VDGNGGIFPKQIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO3/c1-18-13(17)8-4-10(19-7-8)6-16-12-3-2-9(15)5-11(12)14/h2-5,7,16H,6H2,1H3.
What are the key properties of methyl 5-[(2-bromo-4-chloroanilino)methyl]furan-3-carboxylate?
methyl 5-[(2-bromo-4-chloroanilino)methyl]furan-3-carboxylate has a molecular weight of 344.59 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-bromo-4-chloroanilino)methyl]furan-3-carboxylate is sourced from PubChem (CID 104609130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).