[(4E)-4-benzylidene-5-oxooxolan-2-yl]methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclobutane-1-carboxylate;methoxymethylbenzene

C43H40O6 — CID 154693644

IUPAC[(4E)-4-benzylidene-5-oxooxolan-2-yl]methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclobutane-1-carboxylate;methoxymethylbenzene
SMILESCOCc1ccccc1.Cc1ccc(C#Cc2ccc3oc(CC4(C(=O)OCC5C/C(=C\c6ccccc6)C(=O)O5)CCC4)cc3c2)cc1
InChIInChI=1S/C35H30O5.C8H10O/c1-24-8-10-25(11-9-24)12-13-27-14-15-32-28(18-27)20-30(39-32)22-35(16-5-17-35)34(37)38-23-31-21-29(33(36)40-31)19-26-6-3-2-4-7-26;1-9-7-8-5-3-2-4-6-8/h2-4,6-11,14-15,18-20,31H,5,16-17,21-23H2,1H3;2-6H,7H2,1H3/b29-19+;
InChIKeyJTUYSPSGXDEAKL-ZHHZSZKJSA-N
MW652.79 g/mol
LogP8.63
Rot. Bonds8

About [(4E)-4-benzylidene-5-oxooxolan-2-yl]methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclobutane-1-carboxylate;methoxymethylbenzene

[(4E)-4-benzylidene-5-oxooxolan-2-yl]methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclobutane-1-carboxylate;methoxymethylbenzene (PubChem CID 154693644) has the molecular formula C43H40O6 and a molecular weight of 652.79 g/mol. Its IUPAC name is [(4E)-4-benzylidene-5-oxooxolan-2-yl]methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclobutane-1-carboxylate;methoxymethylbenzene.

Molecular Properties

Compound Name[(4E)-4-benzylidene-5-oxooxolan-2-yl]methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclobutane-1-carboxylate;methoxymethylbenzene
PubChem CID154693644
Molecular FormulaC43H40O6
Molecular Weight652.79 g/mol
Exact Mass652.28
IUPAC Name[(4E)-4-benzylidene-5-oxooxolan-2-yl]methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclobutane-1-carboxylate;methoxymethylbenzene
SMILESCOCc1ccccc1.Cc1ccc(C#Cc2ccc3oc(CC4(C(=O)OCC5C/C(=C\c6ccccc6)C(=O)O5)CCC4)cc3c2)cc1
InChIInChI=1S/C35H30O5.C8H10O/c1-24-8-10-25(11-9-24)12-13-27-14-15-32-28(18-27)20-30(39-32)22-35(16-5-17-35)34(37)38-23-31-21-29(33(36)40-31)19-26-6-3-2-4-7-26;1-9-7-8-5-3-2-4-6-8/h2-4,6-11,14-15,18-20,31H,5,16-17,21-23H2,1H3;2-6H,7H2,1H3/b29-19+;
InChIKeyJTUYSPSGXDEAKL-ZHHZSZKJSA-N
XLogP8.63
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.79
LogP ≤ 58.63
H-Bond Donors ≤ 50
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

methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate
CID 154693631
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
[(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-[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
[(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
[(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
[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[4-[2-(4-methylphenyl)ethynyl]phenyl]propanoate
CID 154693987
[(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)-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
benzyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate
CID 22120947
(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(propan-2-yloxymethyl)oxan-2-one
CID 138756452
[(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

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-benzylidene-5-oxooxolan-2-yl]methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclobutane-1-carboxylate;methoxymethylbenzene?
The IUPAC name of [(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) is [(4E)-4-benzylidene-5-oxooxolan-2-yl]methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclobutane-1-carboxylate;methoxymethylbenzene.
What is the SMILES notation for [(4E)-4-benzylidene-5-oxooxolan-2-yl]methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclobutane-1-carboxylate;methoxymethylbenzene?
The canonical SMILES for [(4E)-4-benzylidene-5-oxooxolan-2-yl]methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclobutane-1-carboxylate;methoxymethylbenzene is COCc1ccccc1.Cc1ccc(C#Cc2ccc3oc(CC4(C(=O)OCC5C/C(=C\c6ccccc6)C(=O)O5)CCC4)cc3c2)cc1.
What is the InChIKey of [(4E)-4-benzylidene-5-oxooxolan-2-yl]methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclobutane-1-carboxylate;methoxymethylbenzene?
The InChIKey is JTUYSPSGXDEAKL-ZHHZSZKJSA-N. The full InChI is InChI=1S/C35H30O5.C8H10O/c1-24-8-10-25(11-9-24)12-13-27-14-15-32-28(18-27)20-30(39-32)22-35(16-5-17-35)34(37)38-23-31-21-29(33(36)40-31)19-26-6-3-2-4-7-26;1-9-7-8-5-3-2-4-6-8/h2-4,6-11,14-15,18-20,31H,5,16-17,21-23H2,1H3;2-6H,7H2,1H3/b29-19+;.
What are the key properties of [(4E)-4-benzylidene-5-oxooxolan-2-yl]methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclobutane-1-carboxylate;methoxymethylbenzene?
[(4E)-4-benzylidene-5-oxooxolan-2-yl]methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclobutane-1-carboxylate;methoxymethylbenzene has a molecular weight of 652.79 g/mol, XLogP of 8.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-benzylidene-5-oxooxolan-2-yl]methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclobutane-1-carboxylate;methoxymethylbenzene is sourced from PubChem (CID 154693644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).