methanol;[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate

C37H46O6 — CID 154693747

IUPACmethanol;[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate
SMILESCO.Cc1ccc(C#Cc2ccc3oc(CCC(=O)OCC4C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O4)cc3c2)cc1
InChIInChI=1S/C36H42O5.CH4O/c1-24(2)18-29(19-25(3)4)12-14-30-21-33(41-36(30)38)23-39-35(37)17-15-32-22-31-20-28(13-16-34(31)40-32)11-10-27-8-6-26(5)7-9-27;1-2/h6-9,13-14,16,20,22,24-25,29,33H,12,15,17-19,21,23H2,1-5H3;2H,1H3/b30-14+;
InChIKeyBWDYEXYGTLNVKD-BGOJXXKFSA-N
MW586.77 g/mol
LogP7.57
Rot. Bonds11

About methanol;[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate

methanol;[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate (PubChem CID 154693747) has the molecular formula C37H46O6 and a molecular weight of 586.77 g/mol. Its IUPAC name is methanol;[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate.

Molecular Properties

Compound Namemethanol;[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate
PubChem CID154693747
Molecular FormulaC37H46O6
Molecular Weight586.77 g/mol
Exact Mass586.33
IUPAC Namemethanol;[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate
SMILESCO.Cc1ccc(C#Cc2ccc3oc(CCC(=O)OCC4C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O4)cc3c2)cc1
InChIInChI=1S/C36H42O5.CH4O/c1-24(2)18-29(19-25(3)4)12-14-30-21-33(41-36(30)38)23-39-35(37)17-15-32-22-31-20-28(13-16-34(31)40-32)11-10-27-8-6-26(5)7-9-27;1-2/h6-9,13-14,16,20,22,24-25,29,33H,12,15,17-19,21,23H2,1-5H3;2H,1H3/b30-14+;
InChIKeyBWDYEXYGTLNVKD-BGOJXXKFSA-N
XLogP7.57
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.77
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate
CID 154693862
[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[4-[2-(4-methylphenyl)ethynyl]phenyl]propanoate
CID 154693987
[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-methyl-3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]butanoate
CID 154693687
[(4E)-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethylidene]-5-oxooxolan-2-yl]methyl 2-ethyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate;methanol
CID 154693487
[(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S)-2-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate
CID 154693584
[(4E)-4-benzylidene-5-oxooxolan-2-yl]methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclobutane-1-carboxylate;methoxymethylbenzene
CID 154693644
[(2R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylideneoxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate
CID 154693746
[(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 6-[2-(4-methylphenyl)ethynyl]naphthalene-2-carboxylate
CID 154693955
[(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 1-[[5-[2-(4-methylphenyl)ethyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate
CID 154693526
[(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S,3S)-2-methyl-3-(5-methyl-1-benzofuran-2-yl)butanoate
CID 154693653
methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate
CID 154693631
[(2R,4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl (3R)-3-methyl-8-[2-(4-methylphenyl)ethynyl]-2,4-dihydro-1H-dibenzofuran-3-carboxylate
CID 154693643

Frequently Asked Questions

What is the IUPAC name of methanol;[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate?
The IUPAC name of methanol;[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate (CID 154693747) is methanol;[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate.
What is the SMILES notation for methanol;[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate?
The canonical SMILES for methanol;[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate is CO.Cc1ccc(C#Cc2ccc3oc(CCC(=O)OCC4C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O4)cc3c2)cc1.
What is the InChIKey of methanol;[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate?
The InChIKey is BWDYEXYGTLNVKD-BGOJXXKFSA-N. The full InChI is InChI=1S/C36H42O5.CH4O/c1-24(2)18-29(19-25(3)4)12-14-30-21-33(41-36(30)38)23-39-35(37)17-15-32-22-31-20-28(13-16-34(31)40-32)11-10-27-8-6-26(5)7-9-27;1-2/h6-9,13-14,16,20,22,24-25,29,33H,12,15,17-19,21,23H2,1-5H3;2H,1H3/b30-14+;.
What are the key properties of methanol;[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate?
methanol;[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate has a molecular weight of 586.77 g/mol, XLogP of 7.57, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate is sourced from PubChem (CID 154693747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).