methyl 2-[6-[[4-iodo-2-(1λ3-iodiran-1-yl)phenyl]methoxy]-1-benzofuran-3-yl]acetate

C20H18I2O4 — CID 163561626

IUPACmethyl 2-[6-[[4-iodo-2-(1λ3-iodiran-1-yl)phenyl]methoxy]-1-benzofuran-3-yl]acetate
SMILESCOC(=O)Cc1coc2cc(OCc3ccc(I)cc3I3CC3)ccc12
InChIInChI=1S/C20H18I2O4/c1-24-20(23)8-14-12-26-19-10-16(4-5-17(14)19)25-11-13-2-3-15(21)9-18(13)22-6-7-22/h2-5,9-10,12H,6-8,11H2,1H3
InChIKeyFRRQLTHGKKBIEN-UHFFFAOYSA-N
MW576.17 g/mol
LogP5.02
Rot. Bonds6

About methyl 2-[6-[[4-iodo-2-(1λ3-iodiran-1-yl)phenyl]methoxy]-1-benzofuran-3-yl]acetate

methyl 2-[6-[[4-iodo-2-(1λ3-iodiran-1-yl)phenyl]methoxy]-1-benzofuran-3-yl]acetate (PubChem CID 163561626) has the molecular formula C20H18I2O4 and a molecular weight of 576.17 g/mol. Its IUPAC name is methyl 2-[6-[[4-iodo-2-(1λ3-iodiran-1-yl)phenyl]methoxy]-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[4-iodo-2-(1λ3-iodiran-1-yl)phenyl]methoxy]-1-benzofuran-3-yl]acetate
PubChem CID163561626
Molecular FormulaC20H18I2O4
Molecular Weight576.17 g/mol
Exact Mass575.93
IUPAC Namemethyl 2-[6-[[4-iodo-2-(1λ3-iodiran-1-yl)phenyl]methoxy]-1-benzofuran-3-yl]acetate
SMILESCOC(=O)Cc1coc2cc(OCc3ccc(I)cc3I3CC3)ccc12
InChIInChI=1S/C20H18I2O4/c1-24-20(23)8-14-12-26-19-10-16(4-5-17(14)19)25-11-13-2-3-15(21)9-18(13)22-6-7-22/h2-5,9-10,12H,6-8,11H2,1H3
InChIKeyFRRQLTHGKKBIEN-UHFFFAOYSA-N
XLogP5.02
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.17
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[6-[[4-iodo-2-(1λ3-iodiran-1-yl)phenyl]methoxy]-1-benzofuran-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1-benzofuran-3-yl]acetate
CID 58755262
methyl 2-(5-hydroxy-1-benzofuran-3-yl)acetate
CID 84673872
ethyl 2-(6-phenylmethoxy-1-benzofuran-3-yl)acetate
CID 91423659
2-oxopropyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 55327046
benzyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 8961126
methyl 2-[[2-(6-methoxy-1-benzofuran-3-yl)acetyl]oxymethyl]furan-3-carboxylate
CID 24626688
N-cycloheptyl-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 2477196
(4-propoxyphenyl) 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 55339227
(4-methoxyphenyl) 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate
CID 18277245
N-[(1S)-1-(furan-2-yl)ethyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 40790081
(6-iodo-1-benzofuran-3-yl)methyl formate
CID 91519885
methyl 2-(5-bromofuro[2,3-c]pyridin-3-yl)acetate
CID 177101640

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[4-iodo-2-(1λ3-iodiran-1-yl)phenyl]methoxy]-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[6-[[4-iodo-2-(1λ3-iodiran-1-yl)phenyl]methoxy]-1-benzofuran-3-yl]acetate (CID 163561626) is methyl 2-[6-[[4-iodo-2-(1λ3-iodiran-1-yl)phenyl]methoxy]-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[[4-iodo-2-(1λ3-iodiran-1-yl)phenyl]methoxy]-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[[4-iodo-2-(1λ3-iodiran-1-yl)phenyl]methoxy]-1-benzofuran-3-yl]acetate is COC(=O)Cc1coc2cc(OCc3ccc(I)cc3I3CC3)ccc12.
What is the InChIKey of methyl 2-[6-[[4-iodo-2-(1λ3-iodiran-1-yl)phenyl]methoxy]-1-benzofuran-3-yl]acetate?
The InChIKey is FRRQLTHGKKBIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18I2O4/c1-24-20(23)8-14-12-26-19-10-16(4-5-17(14)19)25-11-13-2-3-15(21)9-18(13)22-6-7-22/h2-5,9-10,12H,6-8,11H2,1H3.
What are the key properties of methyl 2-[6-[[4-iodo-2-(1λ3-iodiran-1-yl)phenyl]methoxy]-1-benzofuran-3-yl]acetate?
methyl 2-[6-[[4-iodo-2-(1λ3-iodiran-1-yl)phenyl]methoxy]-1-benzofuran-3-yl]acetate has a molecular weight of 576.17 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[4-iodo-2-(1λ3-iodiran-1-yl)phenyl]methoxy]-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 163561626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).