methyl 4-[(2S)-1-iodo-3-phenylpropan-2-yl]oxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate

C21H23IO4 — CID 67486425

IUPACmethyl 4-[(2S)-1-iodo-3-phenylpropan-2-yl]oxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate
SMILESCOC(=O)c1cc(O[C@H](CI)Cc2ccccc2)c2c(c1)OC(C)(C)C2
InChIInChI=1S/C21H23IO4/c1-21(2)12-17-18(10-15(20(23)24-3)11-19(17)26-21)25-16(13-22)9-14-7-5-4-6-8-14/h4-8,10-11,16H,9,12-13H2,1-3H3/t16-/m0/s1
InChIKeyWFMHNIHQMSQXLN-INIZCTEOSA-N
MW466.32 g/mol
LogP4.61
Rot. Bonds6

About methyl 4-[(2S)-1-iodo-3-phenylpropan-2-yl]oxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate

methyl 4-[(2S)-1-iodo-3-phenylpropan-2-yl]oxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate (PubChem CID 67486425) has the molecular formula C21H23IO4 and a molecular weight of 466.32 g/mol. Its IUPAC name is methyl 4-[(2S)-1-iodo-3-phenylpropan-2-yl]oxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2S)-1-iodo-3-phenylpropan-2-yl]oxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate
PubChem CID67486425
Molecular FormulaC21H23IO4
Molecular Weight466.32 g/mol
Exact Mass466.06
IUPAC Namemethyl 4-[(2S)-1-iodo-3-phenylpropan-2-yl]oxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate
SMILESCOC(=O)c1cc(O[C@H](CI)Cc2ccccc2)c2c(c1)OC(C)(C)C2
InChIInChI=1S/C21H23IO4/c1-21(2)12-17-18(10-15(20(23)24-3)11-19(17)26-21)25-16(13-22)9-14-7-5-4-6-8-14/h4-8,10-11,16H,9,12-13H2,1-3H3/t16-/m0/s1
InChIKeyWFMHNIHQMSQXLN-INIZCTEOSA-N
XLogP4.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 54.61
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 4-[(2S)-1-iodo-3-phenylpropan-2-yl]oxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-methoxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate;methyl 6-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylate
CID 158390754
methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 15284749
methyl 4-(4-butanoyl-3,5-difluorophenoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylate
CID 58146196
2,2-dimethyl-4-(1-morpholin-4-ylpropan-2-yloxy)-3H-1-benzofuran-6-carboxylic acid
CID 67482901
methyl 2-ethoxy-7-phenylmethoxy-1,3-benzodioxole-5-carboxylate
CID 146393601
methyl 6-[(2,2-dimethyl-5-phenylmethoxy-3,4-dihydrochromene-7-carbonyl)amino]pyridine-3-carboxylate
CID 143566090
methyl 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 59560140
4-(3-hydroxy-2-methylpropoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid
CID 67482631
methyl 6-chloro-2,2-dimethyl-3H-1-benzofuran-4-carboxylate
CID 58566406
methyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]benzoate
CID 24818301
methyl 4-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 151712376
[(2S)-1-[3-[(2S)-2-azaniumyl-3-phenylpropoxy]-5-methoxycarbonylphenoxy]-3-phenylpropan-2-yl]azanium dichloride
CID 10505786

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-1-iodo-3-phenylpropan-2-yl]oxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate?
The IUPAC name of methyl 4-[(2S)-1-iodo-3-phenylpropan-2-yl]oxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate (CID 67486425) is methyl 4-[(2S)-1-iodo-3-phenylpropan-2-yl]oxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate.
What is the SMILES notation for methyl 4-[(2S)-1-iodo-3-phenylpropan-2-yl]oxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate?
The canonical SMILES for methyl 4-[(2S)-1-iodo-3-phenylpropan-2-yl]oxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate is COC(=O)c1cc(O[C@H](CI)Cc2ccccc2)c2c(c1)OC(C)(C)C2.
What is the InChIKey of methyl 4-[(2S)-1-iodo-3-phenylpropan-2-yl]oxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate?
The InChIKey is WFMHNIHQMSQXLN-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23IO4/c1-21(2)12-17-18(10-15(20(23)24-3)11-19(17)26-21)25-16(13-22)9-14-7-5-4-6-8-14/h4-8,10-11,16H,9,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of methyl 4-[(2S)-1-iodo-3-phenylpropan-2-yl]oxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate?
methyl 4-[(2S)-1-iodo-3-phenylpropan-2-yl]oxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate has a molecular weight of 466.32 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-1-iodo-3-phenylpropan-2-yl]oxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate is sourced from PubChem (CID 67486425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).