4-(4-pyren-4-ylbutyl)benzene-1,2-diol

C26H22O2 — CID 162654545

IUPAC4-(4-pyren-4-ylbutyl)benzene-1,2-diol
SMILESOc1ccc(CCCCc2cc3cccc4ccc5cccc2c5c43)cc1O
InChIInChI=1S/C26H22O2/c27-23-14-11-17(15-24(23)28)5-1-2-6-20-16-21-9-3-7-18-12-13-19-8-4-10-22(20)26(19)25(18)21/h3-4,7-16,27-28H,1-2,5-6H2
InChIKeyGXODZZIYOIJTBP-UHFFFAOYSA-N
MW366.46 g/mol
LogP6.56
Rot. Bonds5

About 4-(4-pyren-4-ylbutyl)benzene-1,2-diol

4-(4-pyren-4-ylbutyl)benzene-1,2-diol (PubChem CID 162654545) has the molecular formula C26H22O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 4-(4-pyren-4-ylbutyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(4-pyren-4-ylbutyl)benzene-1,2-diol
PubChem CID162654545
Molecular FormulaC26H22O2
Molecular Weight366.46 g/mol
Exact Mass366.16
IUPAC Name4-(4-pyren-4-ylbutyl)benzene-1,2-diol
SMILESOc1ccc(CCCCc2cc3cccc4ccc5cccc2c5c43)cc1O
InChIInChI=1S/C26H22O2/c27-23-14-11-17(15-24(23)28)5-1-2-6-20-16-21-9-3-7-18-12-13-19-8-4-10-22(20)26(19)25(18)21/h3-4,7-16,27-28H,1-2,5-6H2
InChIKeyGXODZZIYOIJTBP-UHFFFAOYSA-N
XLogP6.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-pyren-4-ylbutyl)benzene-1,2-diol?
The IUPAC name of 4-(4-pyren-4-ylbutyl)benzene-1,2-diol (CID 162654545) is 4-(4-pyren-4-ylbutyl)benzene-1,2-diol.
What is the SMILES notation for 4-(4-pyren-4-ylbutyl)benzene-1,2-diol?
The canonical SMILES for 4-(4-pyren-4-ylbutyl)benzene-1,2-diol is Oc1ccc(CCCCc2cc3cccc4ccc5cccc2c5c43)cc1O.
What is the InChIKey of 4-(4-pyren-4-ylbutyl)benzene-1,2-diol?
The InChIKey is GXODZZIYOIJTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O2/c27-23-14-11-17(15-24(23)28)5-1-2-6-20-16-21-9-3-7-18-12-13-19-8-4-10-22(20)26(19)25(18)21/h3-4,7-16,27-28H,1-2,5-6H2.
What are the key properties of 4-(4-pyren-4-ylbutyl)benzene-1,2-diol?
4-(4-pyren-4-ylbutyl)benzene-1,2-diol has a molecular weight of 366.46 g/mol, XLogP of 6.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyren-4-ylbutyl)benzene-1,2-diol is sourced from PubChem (CID 162654545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).