4-[4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol

C18H18N2O2 — CID 42642718

IUPAC4-[4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol
SMILESCCC(c1ccc(-c2ccc(O)c(O)c2)cc1)n1ccnc1
InChIInChI=1S/C18H18N2O2/c1-2-16(20-10-9-19-12-20)14-5-3-13(4-6-14)15-7-8-17(21)18(22)11-15/h3-12,16,21-22H,2H2,1H3
InChIKeyAJXMMNNBZYGUFM-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.96
Rot. Bonds4

About 4-[4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol

4-[4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol (PubChem CID 42642718) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-[4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol
PubChem CID42642718
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name4-[4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol
SMILESCCC(c1ccc(-c2ccc(O)c(O)c2)cc1)n1ccnc1
InChIInChI=1S/C18H18N2O2/c1-2-16(20-10-9-19-12-20)14-5-3-13(4-6-14)15-7-8-17(21)18(22)11-15/h3-12,16,21-22H,2H2,1H3
InChIKeyAJXMMNNBZYGUFM-UHFFFAOYSA-N
XLogP3.96
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol?
The IUPAC name of 4-[4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol (CID 42642718) is 4-[4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol.
What is the SMILES notation for 4-[4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol?
The canonical SMILES for 4-[4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol is CCC(c1ccc(-c2ccc(O)c(O)c2)cc1)n1ccnc1.
What is the InChIKey of 4-[4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol?
The InChIKey is AJXMMNNBZYGUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-2-16(20-10-9-19-12-20)14-5-3-13(4-6-14)15-7-8-17(21)18(22)11-15/h3-12,16,21-22H,2H2,1H3.
What are the key properties of 4-[4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol?
4-[4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol has a molecular weight of 294.35 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol is sourced from PubChem (CID 42642718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).