1-[2-[2-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol

C32H32O6 — CID 122217288

IUPAC1-[2-[2-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol
SMILESCOc1ccc(-c2oc3ccc(-c4cc(OC)c(OC)c(OC)c4)cc3c2C#CC2(O)CCCCC2)cc1
InChIInChI=1S/C32H32O6/c1-34-24-11-8-21(9-12-24)30-25(14-17-32(33)15-6-5-7-16-32)26-18-22(10-13-27(26)38-30)23-19-28(35-2)31(37-4)29(20-23)36-3/h8-13,18-20,33H,5-7,15-16H2,1-4H3
InChIKeyANZZASVJBJKZNG-UHFFFAOYSA-N
MW512.60 g/mol
LogP6.85
Rot. Bonds6

About 1-[2-[2-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol

1-[2-[2-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol (PubChem CID 122217288) has the molecular formula C32H32O6 and a molecular weight of 512.60 g/mol. Its IUPAC name is 1-[2-[2-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-[2-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol
PubChem CID122217288
Molecular FormulaC32H32O6
Molecular Weight512.60 g/mol
Exact Mass512.22
IUPAC Name1-[2-[2-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol
SMILESCOc1ccc(-c2oc3ccc(-c4cc(OC)c(OC)c(OC)c4)cc3c2C#CC2(O)CCCCC2)cc1
InChIInChI=1S/C32H32O6/c1-34-24-11-8-21(9-12-24)30-25(14-17-32(33)15-6-5-7-16-32)26-18-22(10-13-27(26)38-30)23-19-28(35-2)31(37-4)29(20-23)36-3/h8-13,18-20,33H,5-7,15-16H2,1-4H3
InChIKeyANZZASVJBJKZNG-UHFFFAOYSA-N
XLogP6.85
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Bnc-105
CID 24786555
Glabrocoumarone B
CID 15233562
[2-[2,6-Dihydroxy-4-(6-hydroxy-1-benzouran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone
CID 434768
Mulberrofuran D
CID 5467256
Chalcomoracin
CID 14334313
Glabrocoumarone A
CID 10542808
Eupomatenoid 5
CID 6443783
Lakoochin B
CID 6479925
5'-Methoxybilobetin
CID 5319411
2-(4-Hydroxy-phenyl)-7-methoxy-benzofuran-5-ol
CID 10286022
Ocophyllals B
CID 44470606
Sorocenol H
CID 25135703

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-[2-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol (CID 122217288) is 1-[2-[2-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-[2-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-[2-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol is COc1ccc(-c2oc3ccc(-c4cc(OC)c(OC)c(OC)c4)cc3c2C#CC2(O)CCCCC2)cc1.
What is the InChIKey of 1-[2-[2-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol?
The InChIKey is ANZZASVJBJKZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O6/c1-34-24-11-8-21(9-12-24)30-25(14-17-32(33)15-6-5-7-16-32)26-18-22(10-13-27(26)38-30)23-19-28(35-2)31(37-4)29(20-23)36-3/h8-13,18-20,33H,5-7,15-16H2,1-4H3.
What are the key properties of 1-[2-[2-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol?
1-[2-[2-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol has a molecular weight of 512.60 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol is sourced from PubChem (CID 122217288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).