methyl 4-[(4-iodofuran-3-yl)methyl]benzoate

C13H11IO3 — CID 10042977

IUPACmethyl 4-[(4-iodofuran-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cocc2I)cc1
InChIInChI=1S/C13H11IO3/c1-16-13(15)10-4-2-9(3-5-10)6-11-7-17-8-12(11)14/h2-5,7-8H,6H2,1H3
InChIKeyPCMCKJGQWVOILI-UHFFFAOYSA-N
MW342.13 g/mol
LogP3.26
Rot. Bonds3

About methyl 4-[(4-iodofuran-3-yl)methyl]benzoate

methyl 4-[(4-iodofuran-3-yl)methyl]benzoate (PubChem CID 10042977) has the molecular formula C13H11IO3 and a molecular weight of 342.13 g/mol. Its IUPAC name is methyl 4-[(4-iodofuran-3-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-iodofuran-3-yl)methyl]benzoate
PubChem CID10042977
Molecular FormulaC13H11IO3
Molecular Weight342.13 g/mol
Exact Mass341.98
IUPAC Namemethyl 4-[(4-iodofuran-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cocc2I)cc1
InChIInChI=1S/C13H11IO3/c1-16-13(15)10-4-2-9(3-5-10)6-11-7-17-8-12(11)14/h2-5,7-8H,6H2,1H3
InChIKeyPCMCKJGQWVOILI-UHFFFAOYSA-N
XLogP3.26
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.13
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(4-aminophenyl)methyl]benzoate
CID 68972848
methyl 4-[(2,4-difluorophenyl)methyl]benzoate
CID 101156425
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174445004
methyl 4-[(5-chloro-2-methylphenyl)methyl]benzoate
CID 142860305
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
3-(4-methoxycarbonylphenyl)-2-oxopropanoic acid
CID 15044862
methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate
CID 56737284
ethane;methyl 4-[(5-chloro-2-methylphenyl)methyl]benzoate
CID 142860304
2-[(4-methoxycarbonylphenyl)methyl]-4-methylbenzoic acid
CID 20510711
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 58127823

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-iodofuran-3-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(4-iodofuran-3-yl)methyl]benzoate (CID 10042977) is methyl 4-[(4-iodofuran-3-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(4-iodofuran-3-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(4-iodofuran-3-yl)methyl]benzoate is COC(=O)c1ccc(Cc2cocc2I)cc1.
What is the InChIKey of methyl 4-[(4-iodofuran-3-yl)methyl]benzoate?
The InChIKey is PCMCKJGQWVOILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IO3/c1-16-13(15)10-4-2-9(3-5-10)6-11-7-17-8-12(11)14/h2-5,7-8H,6H2,1H3.
What are the key properties of methyl 4-[(4-iodofuran-3-yl)methyl]benzoate?
methyl 4-[(4-iodofuran-3-yl)methyl]benzoate has a molecular weight of 342.13 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-iodofuran-3-yl)methyl]benzoate is sourced from PubChem (CID 10042977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).