(4-ethynylphenyl)-(3-propan-2-ylimidazol-4-yl)methanol

C15H16N2O — CID 86718233

IUPAC(4-ethynylphenyl)-(3-propan-2-ylimidazol-4-yl)methanol
SMILESC#Cc1ccc(C(O)c2cncn2C(C)C)cc1
InChIInChI=1S/C15H16N2O/c1-4-12-5-7-13(8-6-12)15(18)14-9-16-10-17(14)11(2)3/h1,5-11,15,18H,2-3H3
InChIKeyVMNPCNDDCNNSMY-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.53
Rot. Bonds3

About (4-ethynylphenyl)-(3-propan-2-ylimidazol-4-yl)methanol

(4-ethynylphenyl)-(3-propan-2-ylimidazol-4-yl)methanol (PubChem CID 86718233) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is (4-ethynylphenyl)-(3-propan-2-ylimidazol-4-yl)methanol.

Molecular Properties

Compound Name(4-ethynylphenyl)-(3-propan-2-ylimidazol-4-yl)methanol
PubChem CID86718233
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name(4-ethynylphenyl)-(3-propan-2-ylimidazol-4-yl)methanol
SMILESC#Cc1ccc(C(O)c2cncn2C(C)C)cc1
InChIInChI=1S/C15H16N2O/c1-4-12-5-7-13(8-6-12)15(18)14-9-16-10-17(14)11(2)3/h1,5-11,15,18H,2-3H3
InChIKeyVMNPCNDDCNNSMY-UHFFFAOYSA-N
XLogP2.53
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.53
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 (4-ethynylphenyl)-(3-propan-2-ylimidazol-4-yl)methanol?
The IUPAC name of (4-ethynylphenyl)-(3-propan-2-ylimidazol-4-yl)methanol (CID 86718233) is (4-ethynylphenyl)-(3-propan-2-ylimidazol-4-yl)methanol.
What is the SMILES notation for (4-ethynylphenyl)-(3-propan-2-ylimidazol-4-yl)methanol?
The canonical SMILES for (4-ethynylphenyl)-(3-propan-2-ylimidazol-4-yl)methanol is C#Cc1ccc(C(O)c2cncn2C(C)C)cc1.
What is the InChIKey of (4-ethynylphenyl)-(3-propan-2-ylimidazol-4-yl)methanol?
The InChIKey is VMNPCNDDCNNSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-4-12-5-7-13(8-6-12)15(18)14-9-16-10-17(14)11(2)3/h1,5-11,15,18H,2-3H3.
What are the key properties of (4-ethynylphenyl)-(3-propan-2-ylimidazol-4-yl)methanol?
(4-ethynylphenyl)-(3-propan-2-ylimidazol-4-yl)methanol has a molecular weight of 240.31 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethynylphenyl)-(3-propan-2-ylimidazol-4-yl)methanol is sourced from PubChem (CID 86718233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).