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

C14H11BrO5 — CID 28913563

IUPACmethyl 5-[(2-bromo-4-formylphenoxy)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2ccc(C=O)cc2Br)o1
InChIInChI=1S/C14H11BrO5/c1-18-14(17)13-5-3-10(20-13)8-19-12-4-2-9(7-16)6-11(12)15/h2-7H,8H2,1H3
InChIKeyFEXDZHAFWLKASF-UHFFFAOYSA-N
MW339.14 g/mol
LogP3.22
Rot. Bonds5

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

methyl 5-[(2-bromo-4-formylphenoxy)methyl]furan-2-carboxylate (PubChem CID 28913563) has the molecular formula C14H11BrO5 and a molecular weight of 339.14 g/mol. Its IUPAC name is methyl 5-[(2-bromo-4-formylphenoxy)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-bromo-4-formylphenoxy)methyl]furan-2-carboxylate
PubChem CID28913563
Molecular FormulaC14H11BrO5
Molecular Weight339.14 g/mol
Exact Mass337.98
IUPAC Namemethyl 5-[(2-bromo-4-formylphenoxy)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2ccc(C=O)cc2Br)o1
InChIInChI=1S/C14H11BrO5/c1-18-14(17)13-5-3-10(20-13)8-19-12-4-2-9(7-16)6-11(12)15/h2-7H,8H2,1H3
InChIKeyFEXDZHAFWLKASF-UHFFFAOYSA-N
XLogP3.22
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.14
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(5-formyl-2-methoxyphenoxy)methyl]furan-2-carboxylate
CID 28913576
5-[(4-formyl-2-methoxyphenoxy)methyl]furan-2-carboxylic acid
CID 1266840
ethyl 5-[(2-ethoxy-4-formylphenoxy)methyl]furan-2-carboxylate
CID 28913579
methyl 5-[(2,6-dibromophenoxy)methyl]furan-2-carboxylate
CID 60594327
methyl 5-[(2-methoxy-4-methylphenoxy)methyl]furan-2-carboxylate
CID 4193916
methyl 5-[(2,5-dichlorophenoxy)methyl]furan-2-carboxylate
CID 950139
4-[(2-bromo-4-formylphenoxy)methyl]benzoate
CID 4745765
methyl 5-[(2-ethoxy-4-methanehydrazonoylphenoxy)methyl]furan-2-carboxylate
CID 78678985
3-bromo-4-(2-methoxyethoxy)benzaldehyde
CID 60698673
methyl 5-[[4-(3-acetylsulfanylprop-1-enyl)-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 169458360
methyl 5-[(2-acetyl-4-fluorophenoxy)methyl]furan-2-carboxylate
CID 112787676
methyl 5-[[5-[(3-bromo-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 3955016

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-bromo-4-formylphenoxy)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(2-bromo-4-formylphenoxy)methyl]furan-2-carboxylate (CID 28913563) is methyl 5-[(2-bromo-4-formylphenoxy)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-bromo-4-formylphenoxy)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(2-bromo-4-formylphenoxy)methyl]furan-2-carboxylate is COC(=O)c1ccc(COc2ccc(C=O)cc2Br)o1.
What is the InChIKey of methyl 5-[(2-bromo-4-formylphenoxy)methyl]furan-2-carboxylate?
The InChIKey is FEXDZHAFWLKASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO5/c1-18-14(17)13-5-3-10(20-13)8-19-12-4-2-9(7-16)6-11(12)15/h2-7H,8H2,1H3.
What are the key properties of methyl 5-[(2-bromo-4-formylphenoxy)methyl]furan-2-carboxylate?
methyl 5-[(2-bromo-4-formylphenoxy)methyl]furan-2-carboxylate has a molecular weight of 339.14 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-bromo-4-formylphenoxy)methyl]furan-2-carboxylate is sourced from PubChem (CID 28913563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).