(2R)-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propane-1,2-diol

C28H22O3 — CID 87326485

IUPAC(2R)-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propane-1,2-diol
SMILESOC[C@@H](O)COCc1ccc(C#Cc2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C28H22O3/c29-16-25(30)18-31-17-20-6-4-19(5-7-20)8-9-21-10-11-24-13-12-22-2-1-3-23-14-15-26(21)28(24)27(22)23/h1-7,10-15,25,29-30H,16-18H2/t25-/m1/s1
InChIKeyKCXPJHOBWWVHES-RUZDIDTESA-N
MW406.48 g/mol
LogP4.85
Rot. Bonds5

About (2R)-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propane-1,2-diol

(2R)-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propane-1,2-diol (PubChem CID 87326485) has the molecular formula C28H22O3 and a molecular weight of 406.48 g/mol. Its IUPAC name is (2R)-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propane-1,2-diol
PubChem CID87326485
Molecular FormulaC28H22O3
Molecular Weight406.48 g/mol
Exact Mass406.16
IUPAC Name(2R)-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propane-1,2-diol
SMILESOC[C@@H](O)COCc1ccc(C#Cc2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C28H22O3/c29-16-25(30)18-31-17-20-6-4-19(5-7-20)8-9-21-10-11-24-13-12-22-2-1-3-23-14-15-26(21)28(24)27(22)23/h1-7,10-15,25,29-30H,16-18H2/t25-/m1/s1
InChIKeyKCXPJHOBWWVHES-RUZDIDTESA-N
XLogP4.85
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propane-1,2-diol?
The IUPAC name of (2R)-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propane-1,2-diol (CID 87326485) is (2R)-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propane-1,2-diol?
The canonical SMILES for (2R)-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propane-1,2-diol is OC[C@@H](O)COCc1ccc(C#Cc2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of (2R)-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propane-1,2-diol?
The InChIKey is KCXPJHOBWWVHES-RUZDIDTESA-N. The full InChI is InChI=1S/C28H22O3/c29-16-25(30)18-31-17-20-6-4-19(5-7-20)8-9-21-10-11-24-13-12-22-2-1-3-23-14-15-26(21)28(24)27(22)23/h1-7,10-15,25,29-30H,16-18H2/t25-/m1/s1.
What are the key properties of (2R)-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propane-1,2-diol?
(2R)-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propane-1,2-diol has a molecular weight of 406.48 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propane-1,2-diol is sourced from PubChem (CID 87326485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).