1-[2-[2-(2-methoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol

C23H22O3 — CID 25058342

IUPAC1-[2-[2-(2-methoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol
SMILESCOc1ccccc1-c1oc2ccccc2c1C#CC1(O)CCCCC1
InChIInChI=1S/C23H22O3/c1-25-20-11-5-4-10-19(20)22-18(17-9-3-6-12-21(17)26-22)13-16-23(24)14-7-2-8-15-23/h3-6,9-12,24H,2,7-8,14-15H2,1H3
InChIKeyBUEAKWMWJMNBTN-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.16
Rot. Bonds2

About 1-[2-[2-(2-methoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol

1-[2-[2-(2-methoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol (PubChem CID 25058342) has the molecular formula C23H22O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[2-[2-(2-methoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-[2-(2-methoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol
PubChem CID25058342
Molecular FormulaC23H22O3
Molecular Weight346.43 g/mol
Exact Mass346.16
IUPAC Name1-[2-[2-(2-methoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol
SMILESCOc1ccccc1-c1oc2ccccc2c1C#CC1(O)CCCCC1
InChIInChI=1S/C23H22O3/c1-25-20-11-5-4-10-19(20)22-18(17-9-3-6-12-21(17)26-22)13-16-23(24)14-7-2-8-15-23/h3-6,9-12,24H,2,7-8,14-15H2,1H3
InChIKeyBUEAKWMWJMNBTN-UHFFFAOYSA-N
XLogP5.16
TPSA42.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-methoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-[2-(2-methoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol (CID 25058342) is 1-[2-[2-(2-methoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-[2-(2-methoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-[2-(2-methoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol is COc1ccccc1-c1oc2ccccc2c1C#CC1(O)CCCCC1.
What is the InChIKey of 1-[2-[2-(2-methoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol?
The InChIKey is BUEAKWMWJMNBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O3/c1-25-20-11-5-4-10-19(20)22-18(17-9-3-6-12-21(17)26-22)13-16-23(24)14-7-2-8-15-23/h3-6,9-12,24H,2,7-8,14-15H2,1H3.
What are the key properties of 1-[2-[2-(2-methoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol?
1-[2-[2-(2-methoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol has a molecular weight of 346.43 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-methoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol is sourced from PubChem (CID 25058342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).