1-[2-[2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol

C29H27NO4 — CID 24761241

IUPAC1-[2-[2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol
SMILESCOc1ccc(-c2oc3ccc(-c4ccc(OC)nc4)cc3c2C#CC2(O)CCCCC2)cc1
InChIInChI=1S/C29H27NO4/c1-32-23-10-6-20(7-11-23)28-24(14-17-29(31)15-4-3-5-16-29)25-18-21(8-12-26(25)34-28)22-9-13-27(33-2)30-19-22/h6-13,18-19,31H,3-5,15-16H2,1-2H3
InChIKeyDHDGFXGBPRUTOT-UHFFFAOYSA-N
MW453.54 g/mol
LogP6.23
Rot. Bonds4

About 1-[2-[2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol

1-[2-[2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol (PubChem CID 24761241) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-[2-[2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-[2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol
PubChem CID24761241
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC Name1-[2-[2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol
SMILESCOc1ccc(-c2oc3ccc(-c4ccc(OC)nc4)cc3c2C#CC2(O)CCCCC2)cc1
InChIInChI=1S/C29H27NO4/c1-32-23-10-6-20(7-11-23)28-24(14-17-29(31)15-4-3-5-16-29)25-18-21(8-12-26(25)34-28)22-9-13-27(33-2)30-19-22/h6-13,18-19,31H,3-5,15-16H2,1-2H3
InChIKeyDHDGFXGBPRUTOT-UHFFFAOYSA-N
XLogP6.23
TPSA64.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-[2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-[2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol (CID 24761241) is 1-[2-[2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-[2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-[2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol is COc1ccc(-c2oc3ccc(-c4ccc(OC)nc4)cc3c2C#CC2(O)CCCCC2)cc1.
What is the InChIKey of 1-[2-[2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol?
The InChIKey is DHDGFXGBPRUTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4/c1-32-23-10-6-20(7-11-23)28-24(14-17-29(31)15-4-3-5-16-29)25-18-21(8-12-26(25)34-28)22-9-13-27(33-2)30-19-22/h6-13,18-19,31H,3-5,15-16H2,1-2H3.
What are the key properties of 1-[2-[2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol?
1-[2-[2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol has a molecular weight of 453.54 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol is sourced from PubChem (CID 24761241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).