1-(2-hydroxy-3-methoxypyren-1-yl)ethanone

C19H14O3 — CID 165376941

IUPAC1-(2-hydroxy-3-methoxypyren-1-yl)ethanone
SMILESCOc1c(O)c(C(C)=O)c2ccc3cccc4ccc1c2c43
InChIInChI=1S/C19H14O3/c1-10(20)15-13-8-6-11-4-3-5-12-7-9-14(17(13)16(11)12)19(22-2)18(15)21/h3-9,21H,1-2H3
InChIKeyLGGBMUDXMLHISR-UHFFFAOYSA-N
MW290.32 g/mol
LogP4.50
Rot. Bonds2

About 1-(2-hydroxy-3-methoxypyren-1-yl)ethanone

1-(2-hydroxy-3-methoxypyren-1-yl)ethanone (PubChem CID 165376941) has the molecular formula C19H14O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 1-(2-hydroxy-3-methoxypyren-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-hydroxy-3-methoxypyren-1-yl)ethanone
PubChem CID165376941
Molecular FormulaC19H14O3
Molecular Weight290.32 g/mol
Exact Mass290.09
IUPAC Name1-(2-hydroxy-3-methoxypyren-1-yl)ethanone
SMILESCOc1c(O)c(C(C)=O)c2ccc3cccc4ccc1c2c43
InChIInChI=1S/C19H14O3/c1-10(20)15-13-8-6-11-4-3-5-12-7-9-14(17(13)16(11)12)19(22-2)18(15)21/h3-9,21H,1-2H3
InChIKeyLGGBMUDXMLHISR-UHFFFAOYSA-N
XLogP4.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-hydroxy-3-methoxypyren-1-yl)ethanone?
The IUPAC name of 1-(2-hydroxy-3-methoxypyren-1-yl)ethanone (CID 165376941) is 1-(2-hydroxy-3-methoxypyren-1-yl)ethanone.
What is the SMILES notation for 1-(2-hydroxy-3-methoxypyren-1-yl)ethanone?
The canonical SMILES for 1-(2-hydroxy-3-methoxypyren-1-yl)ethanone is COc1c(O)c(C(C)=O)c2ccc3cccc4ccc1c2c43.
What is the InChIKey of 1-(2-hydroxy-3-methoxypyren-1-yl)ethanone?
The InChIKey is LGGBMUDXMLHISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O3/c1-10(20)15-13-8-6-11-4-3-5-12-7-9-14(17(13)16(11)12)19(22-2)18(15)21/h3-9,21H,1-2H3.
What are the key properties of 1-(2-hydroxy-3-methoxypyren-1-yl)ethanone?
1-(2-hydroxy-3-methoxypyren-1-yl)ethanone has a molecular weight of 290.32 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-methoxypyren-1-yl)ethanone is sourced from PubChem (CID 165376941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).