ethyl 4-(5-formylfuran-2-yl)-3,5-diiodobenzoate

C14H10I2O4 — CID 169333618

IUPACethyl 4-(5-formylfuran-2-yl)-3,5-diiodobenzoate
SMILESCCOC(=O)c1cc(I)c(-c2ccc(C=O)o2)c(I)c1
InChIInChI=1S/C14H10I2O4/c1-2-19-14(18)8-5-10(15)13(11(16)6-8)12-4-3-9(7-17)20-12/h3-7H,2H2,1H3
InChIKeyIBDYZIXVBYPNHG-UHFFFAOYSA-N
MW496.04 g/mol
LogP4.14
Rot. Bonds4

About ethyl 4-(5-formylfuran-2-yl)-3,5-diiodobenzoate

ethyl 4-(5-formylfuran-2-yl)-3,5-diiodobenzoate (PubChem CID 169333618) has the molecular formula C14H10I2O4 and a molecular weight of 496.04 g/mol. Its IUPAC name is ethyl 4-(5-formylfuran-2-yl)-3,5-diiodobenzoate.

Molecular Properties

Compound Nameethyl 4-(5-formylfuran-2-yl)-3,5-diiodobenzoate
PubChem CID169333618
Molecular FormulaC14H10I2O4
Molecular Weight496.04 g/mol
Exact Mass495.87
IUPAC Nameethyl 4-(5-formylfuran-2-yl)-3,5-diiodobenzoate
SMILESCCOC(=O)c1cc(I)c(-c2ccc(C=O)o2)c(I)c1
InChIInChI=1S/C14H10I2O4/c1-2-19-14(18)8-5-10(15)13(11(16)6-8)12-4-3-9(7-17)20-12/h3-7H,2H2,1H3
InChIKeyIBDYZIXVBYPNHG-UHFFFAOYSA-N
XLogP4.14
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.04
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-cyano-3-(5-formylfuran-2-yl)benzoate
CID 129188281
5-(4-bromo-2,6-diiodophenyl)furan-2-carbaldehyde
CID 169333081
4-(5-formylfuran-2-yl)-3,5-dimethylbenzamide
CID 169333512
ethyl 3-bromo-5-iodo-4-methylbenzoate
CID 79884560
5-(2,6-dibromo-4-methylphenyl)furan-2-carbaldehyde
CID 43155821
ethyl 4-hydroxy-3-iodobenzoate
CID 11220038
ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate
CID 5343083
ethyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate
CID 169333206
ethyl 2-[2-(5-formylfuran-2-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylate
CID 169335171
5-(3-iodo-4-methylphenyl)furan-2-carbaldehyde
CID 130498195
2-(5-formylfuran-2-yl)-N,3-dimethylbenzamide
CID 169335277
ethyl 4-[5-[3-(4-methylphenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 4736125

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-formylfuran-2-yl)-3,5-diiodobenzoate?
The IUPAC name of ethyl 4-(5-formylfuran-2-yl)-3,5-diiodobenzoate (CID 169333618) is ethyl 4-(5-formylfuran-2-yl)-3,5-diiodobenzoate.
What is the SMILES notation for ethyl 4-(5-formylfuran-2-yl)-3,5-diiodobenzoate?
The canonical SMILES for ethyl 4-(5-formylfuran-2-yl)-3,5-diiodobenzoate is CCOC(=O)c1cc(I)c(-c2ccc(C=O)o2)c(I)c1.
What is the InChIKey of ethyl 4-(5-formylfuran-2-yl)-3,5-diiodobenzoate?
The InChIKey is IBDYZIXVBYPNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10I2O4/c1-2-19-14(18)8-5-10(15)13(11(16)6-8)12-4-3-9(7-17)20-12/h3-7H,2H2,1H3.
What are the key properties of ethyl 4-(5-formylfuran-2-yl)-3,5-diiodobenzoate?
ethyl 4-(5-formylfuran-2-yl)-3,5-diiodobenzoate has a molecular weight of 496.04 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-formylfuran-2-yl)-3,5-diiodobenzoate is sourced from PubChem (CID 169333618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).