methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate

C26H26O3 — CID 154693631

IUPACmethyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(Cc2cc3cc(C#Cc4ccc(C)cc4)ccc3o2)CCCCC1
InChIInChI=1S/C26H26O3/c1-19-6-8-20(9-7-19)10-11-21-12-13-24-22(16-21)17-23(29-24)18-26(25(27)28-2)14-4-3-5-15-26/h6-9,12-13,16-17H,3-5,14-15,18H2,1-2H3
InChIKeyPOJRLGKPLIAKJN-UHFFFAOYSA-N
MW386.49 g/mol
LogP5.81
Rot. Bonds3

About methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate

methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate (PubChem CID 154693631) has the molecular formula C26H26O3 and a molecular weight of 386.49 g/mol. Its IUPAC name is methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate
PubChem CID154693631
Molecular FormulaC26H26O3
Molecular Weight386.49 g/mol
Exact Mass386.19
IUPAC Namemethyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(Cc2cc3cc(C#Cc4ccc(C)cc4)ccc3o2)CCCCC1
InChIInChI=1S/C26H26O3/c1-19-6-8-20(9-7-19)10-11-21-12-13-24-22(16-21)17-23(29-24)18-26(25(27)28-2)14-4-3-5-15-26/h6-9,12-13,16-17H,3-5,14-15,18H2,1-2H3
InChIKeyPOJRLGKPLIAKJN-UHFFFAOYSA-N
XLogP5.81
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(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,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)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylideneoxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate
CID 154693746
N-(1-cyanocyclohexyl)-5-methyl-1-benzofuran-2-carboxamide
CID 61150971
N-[(5-methyl-1-benzofuran-2-yl)methyl]cyclohexanecarboxamide
CID 166158839
1-[(5-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 60917797
methyl 1-[(2,4,6-trimethylphenyl)methyl]cyclopropane-1-carboxylate
CID 116929803
methyl 1-[(3-methylphenyl)methyl]cyclopropane-1-carboxylate
CID 116929872
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
methyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 59175396
1-[(2-methoxy-5-methylphenyl)methyl]cyclooctane-1-carboxylic acid
CID 80609485

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate (CID 154693631) is methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate is COC(=O)C1(Cc2cc3cc(C#Cc4ccc(C)cc4)ccc3o2)CCCCC1.
What is the InChIKey of methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate?
The InChIKey is POJRLGKPLIAKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O3/c1-19-6-8-20(9-7-19)10-11-21-12-13-24-22(16-21)17-23(29-24)18-26(25(27)28-2)14-4-3-5-15-26/h6-9,12-13,16-17H,3-5,14-15,18H2,1-2H3.
What are the key properties of methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate?
methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 154693631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).