1-[5-methoxy-2-(2-phenylethynyl)phenyl]-3-methylbut-2-en-1-ol

C20H20O2 — CID 172557181

IUPAC1-[5-methoxy-2-(2-phenylethynyl)phenyl]-3-methylbut-2-en-1-ol
SMILESCOc1ccc(C#Cc2ccccc2)c(C(O)C=C(C)C)c1
InChIInChI=1S/C20H20O2/c1-15(2)13-20(21)19-14-18(22-3)12-11-17(19)10-9-16-7-5-4-6-8-16/h4-8,11-14,20-21H,1-3H3
InChIKeyVLDXBKNYRQRBHR-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.09
Rot. Bonds3

About 1-[5-methoxy-2-(2-phenylethynyl)phenyl]-3-methylbut-2-en-1-ol

1-[5-methoxy-2-(2-phenylethynyl)phenyl]-3-methylbut-2-en-1-ol (PubChem CID 172557181) has the molecular formula C20H20O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-[5-methoxy-2-(2-phenylethynyl)phenyl]-3-methylbut-2-en-1-ol.

Molecular Properties

Compound Name1-[5-methoxy-2-(2-phenylethynyl)phenyl]-3-methylbut-2-en-1-ol
PubChem CID172557181
Molecular FormulaC20H20O2
Molecular Weight292.38 g/mol
Exact Mass292.15
IUPAC Name1-[5-methoxy-2-(2-phenylethynyl)phenyl]-3-methylbut-2-en-1-ol
SMILESCOc1ccc(C#Cc2ccccc2)c(C(O)C=C(C)C)c1
InChIInChI=1S/C20H20O2/c1-15(2)13-20(21)19-14-18(22-3)12-11-17(19)10-9-16-7-5-4-6-8-16/h4-8,11-14,20-21H,1-3H3
InChIKeyVLDXBKNYRQRBHR-UHFFFAOYSA-N
XLogP4.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-2-(2-phenylethynyl)phenyl]-3-methylbut-2-en-1-ol?
The IUPAC name of 1-[5-methoxy-2-(2-phenylethynyl)phenyl]-3-methylbut-2-en-1-ol (CID 172557181) is 1-[5-methoxy-2-(2-phenylethynyl)phenyl]-3-methylbut-2-en-1-ol.
What is the SMILES notation for 1-[5-methoxy-2-(2-phenylethynyl)phenyl]-3-methylbut-2-en-1-ol?
The canonical SMILES for 1-[5-methoxy-2-(2-phenylethynyl)phenyl]-3-methylbut-2-en-1-ol is COc1ccc(C#Cc2ccccc2)c(C(O)C=C(C)C)c1.
What is the InChIKey of 1-[5-methoxy-2-(2-phenylethynyl)phenyl]-3-methylbut-2-en-1-ol?
The InChIKey is VLDXBKNYRQRBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O2/c1-15(2)13-20(21)19-14-18(22-3)12-11-17(19)10-9-16-7-5-4-6-8-16/h4-8,11-14,20-21H,1-3H3.
What are the key properties of 1-[5-methoxy-2-(2-phenylethynyl)phenyl]-3-methylbut-2-en-1-ol?
1-[5-methoxy-2-(2-phenylethynyl)phenyl]-3-methylbut-2-en-1-ol has a molecular weight of 292.38 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methoxy-2-(2-phenylethynyl)phenyl]-3-methylbut-2-en-1-ol is sourced from PubChem (CID 172557181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).