methyl 5-[(3-bromo-5-chloro-2-methoxyanilino)methyl]furan-3-carboxylate

C14H13BrClNO4 — CID 104585695

IUPACmethyl 5-[(3-bromo-5-chloro-2-methoxyanilino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNc2cc(Cl)cc(Br)c2OC)c1
InChIInChI=1S/C14H13BrClNO4/c1-19-13-11(15)4-9(16)5-12(13)17-6-10-3-8(7-21-10)14(18)20-2/h3-5,7,17H,6H2,1-2H3
InChIKeyWXAQFZNRNYAUEB-UHFFFAOYSA-N
MW374.62 g/mol
LogP4.10
Rot. Bonds5

About methyl 5-[(3-bromo-5-chloro-2-methoxyanilino)methyl]furan-3-carboxylate

methyl 5-[(3-bromo-5-chloro-2-methoxyanilino)methyl]furan-3-carboxylate (PubChem CID 104585695) has the molecular formula C14H13BrClNO4 and a molecular weight of 374.62 g/mol. Its IUPAC name is methyl 5-[(3-bromo-5-chloro-2-methoxyanilino)methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-bromo-5-chloro-2-methoxyanilino)methyl]furan-3-carboxylate
PubChem CID104585695
Molecular FormulaC14H13BrClNO4
Molecular Weight374.62 g/mol
Exact Mass372.97
IUPAC Namemethyl 5-[(3-bromo-5-chloro-2-methoxyanilino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNc2cc(Cl)cc(Br)c2OC)c1
InChIInChI=1S/C14H13BrClNO4/c1-19-13-11(15)4-9(16)5-12(13)17-6-10-3-8(7-21-10)14(18)20-2/h3-5,7,17H,6H2,1-2H3
InChIKeyWXAQFZNRNYAUEB-UHFFFAOYSA-N
XLogP4.10
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.62
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(2-bromo-4-chloroanilino)methyl]furan-3-carboxylate
CID 104609130
3-bromo-5-chloro-N-(furan-2-ylmethyl)-2-methoxyaniline
CID 43689281
3-bromo-5-chloro-N-[(5-ethylfuran-2-yl)methyl]-2-methoxyaniline
CID 63431488
methyl 5-[(2-fluoro-5-methoxyanilino)methyl]furan-3-carboxylate
CID 104585663
methyl 5-[(2-chloro-4-fluoroanilino)methyl]furan-3-carboxylate
CID 104608171
3-bromo-5-chloro-N-[(5-iodofuran-2-yl)methyl]-2-methoxyaniline
CID 43782315
methyl 5-[[(4-chlorophenyl)methylamino]methyl]furan-3-carboxylate
CID 104585879
methyl 5-[(2-fluoroanilino)methyl]furan-3-carboxylate
CID 104585655
methyl 5-[(2-ethylanilino)methyl]furan-3-carboxylate
CID 104585593
methyl 5-[(3-chloro-4-methoxyanilino)methyl]furan-3-carboxylate
CID 104585623
methyl 5-[(4-chloro-3-methoxyanilino)methyl]furan-3-carboxylate
CID 107272142
methyl 5-[(4-hydroxy-2-methylanilino)methyl]furan-3-carboxylate
CID 104608982

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-bromo-5-chloro-2-methoxyanilino)methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[(3-bromo-5-chloro-2-methoxyanilino)methyl]furan-3-carboxylate (CID 104585695) is methyl 5-[(3-bromo-5-chloro-2-methoxyanilino)methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[(3-bromo-5-chloro-2-methoxyanilino)methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[(3-bromo-5-chloro-2-methoxyanilino)methyl]furan-3-carboxylate is COC(=O)c1coc(CNc2cc(Cl)cc(Br)c2OC)c1.
What is the InChIKey of methyl 5-[(3-bromo-5-chloro-2-methoxyanilino)methyl]furan-3-carboxylate?
The InChIKey is WXAQFZNRNYAUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO4/c1-19-13-11(15)4-9(16)5-12(13)17-6-10-3-8(7-21-10)14(18)20-2/h3-5,7,17H,6H2,1-2H3.
What are the key properties of methyl 5-[(3-bromo-5-chloro-2-methoxyanilino)methyl]furan-3-carboxylate?
methyl 5-[(3-bromo-5-chloro-2-methoxyanilino)methyl]furan-3-carboxylate has a molecular weight of 374.62 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-bromo-5-chloro-2-methoxyanilino)methyl]furan-3-carboxylate is sourced from PubChem (CID 104585695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).