2-[2-[4-(4-hydroxybut-1-ynyl)phenyl]imidazol-1-yl]-5-methylphenol

C20H18N2O2 — CID 56703306

IUPAC2-[2-[4-(4-hydroxybut-1-ynyl)phenyl]imidazol-1-yl]-5-methylphenol
SMILESCc1ccc(-n2ccnc2-c2ccc(C#CCCO)cc2)c(O)c1
InChIInChI=1S/C20H18N2O2/c1-15-5-10-18(19(24)14-15)22-12-11-21-20(22)17-8-6-16(7-9-17)4-2-3-13-23/h5-12,14,23-24H,3,13H2,1H3
InChIKeyHOAVVIFXNZPEPV-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.29
Rot. Bonds3

About 2-[2-[4-(4-hydroxybut-1-ynyl)phenyl]imidazol-1-yl]-5-methylphenol

2-[2-[4-(4-hydroxybut-1-ynyl)phenyl]imidazol-1-yl]-5-methylphenol (PubChem CID 56703306) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[2-[4-(4-hydroxybut-1-ynyl)phenyl]imidazol-1-yl]-5-methylphenol.

Molecular Properties

Compound Name2-[2-[4-(4-hydroxybut-1-ynyl)phenyl]imidazol-1-yl]-5-methylphenol
PubChem CID56703306
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name2-[2-[4-(4-hydroxybut-1-ynyl)phenyl]imidazol-1-yl]-5-methylphenol
SMILESCc1ccc(-n2ccnc2-c2ccc(C#CCCO)cc2)c(O)c1
InChIInChI=1S/C20H18N2O2/c1-15-5-10-18(19(24)14-15)22-12-11-21-20(22)17-8-6-16(7-9-17)4-2-3-13-23/h5-12,14,23-24H,3,13H2,1H3
InChIKeyHOAVVIFXNZPEPV-UHFFFAOYSA-N
XLogP3.29
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[2-[4-(4-hydroxybut-1-ynyl)phenyl]imidazol-1-yl]-5-methylphenol?
The IUPAC name of 2-[2-[4-(4-hydroxybut-1-ynyl)phenyl]imidazol-1-yl]-5-methylphenol (CID 56703306) is 2-[2-[4-(4-hydroxybut-1-ynyl)phenyl]imidazol-1-yl]-5-methylphenol.
What is the SMILES notation for 2-[2-[4-(4-hydroxybut-1-ynyl)phenyl]imidazol-1-yl]-5-methylphenol?
The canonical SMILES for 2-[2-[4-(4-hydroxybut-1-ynyl)phenyl]imidazol-1-yl]-5-methylphenol is Cc1ccc(-n2ccnc2-c2ccc(C#CCCO)cc2)c(O)c1.
What is the InChIKey of 2-[2-[4-(4-hydroxybut-1-ynyl)phenyl]imidazol-1-yl]-5-methylphenol?
The InChIKey is HOAVVIFXNZPEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-15-5-10-18(19(24)14-15)22-12-11-21-20(22)17-8-6-16(7-9-17)4-2-3-13-23/h5-12,14,23-24H,3,13H2,1H3.
What are the key properties of 2-[2-[4-(4-hydroxybut-1-ynyl)phenyl]imidazol-1-yl]-5-methylphenol?
2-[2-[4-(4-hydroxybut-1-ynyl)phenyl]imidazol-1-yl]-5-methylphenol has a molecular weight of 318.38 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-hydroxybut-1-ynyl)phenyl]imidazol-1-yl]-5-methylphenol is sourced from PubChem (CID 56703306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).