1-(pyren-1-ylmethoxy)propan-2-ol

C20H18O2 — CID 174567671

IUPAC1-(pyren-1-ylmethoxy)propan-2-ol
SMILESCC(O)COCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H18O2/c1-13(21)11-22-12-17-8-7-16-6-5-14-3-2-4-15-9-10-18(17)20(16)19(14)15/h2-10,13,21H,11-12H2,1H3
InChIKeyFTQJIXMEOPNCDB-UHFFFAOYSA-N
MW290.36 g/mol
LogP4.48
Rot. Bonds4

About 1-(pyren-1-ylmethoxy)propan-2-ol

1-(pyren-1-ylmethoxy)propan-2-ol (PubChem CID 174567671) has the molecular formula C20H18O2 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-(pyren-1-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-(pyren-1-ylmethoxy)propan-2-ol
PubChem CID174567671
Molecular FormulaC20H18O2
Molecular Weight290.36 g/mol
Exact Mass290.13
IUPAC Name1-(pyren-1-ylmethoxy)propan-2-ol
SMILESCC(O)COCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H18O2/c1-13(21)11-22-12-17-8-7-16-6-5-14-3-2-4-15-9-10-18(17)20(16)19(14)15/h2-10,13,21H,11-12H2,1H3
InChIKeyFTQJIXMEOPNCDB-UHFFFAOYSA-N
XLogP4.48
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(pyren-1-ylmethoxy)propan-2-ol?
The IUPAC name of 1-(pyren-1-ylmethoxy)propan-2-ol (CID 174567671) is 1-(pyren-1-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-(pyren-1-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-(pyren-1-ylmethoxy)propan-2-ol is CC(O)COCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-(pyren-1-ylmethoxy)propan-2-ol?
The InChIKey is FTQJIXMEOPNCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O2/c1-13(21)11-22-12-17-8-7-16-6-5-14-3-2-4-15-9-10-18(17)20(16)19(14)15/h2-10,13,21H,11-12H2,1H3.
What are the key properties of 1-(pyren-1-ylmethoxy)propan-2-ol?
1-(pyren-1-ylmethoxy)propan-2-ol has a molecular weight of 290.36 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyren-1-ylmethoxy)propan-2-ol is sourced from PubChem (CID 174567671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).