ethyl (2-oxo-2-pyren-1-ylethyl) carbonate

C21H16O4 — CID 121301516

IUPACethyl (2-oxo-2-pyren-1-ylethyl) carbonate
SMILESCCOC(=O)OCC(=O)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C21H16O4/c1-2-24-21(23)25-12-18(22)16-10-8-15-7-6-13-4-3-5-14-9-11-17(16)20(15)19(13)14/h3-11H,2,12H2,1H3
InChIKeyJOPMEASJPULKOS-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.94
Rot. Bonds4

About ethyl (2-oxo-2-pyren-1-ylethyl) carbonate

ethyl (2-oxo-2-pyren-1-ylethyl) carbonate (PubChem CID 121301516) has the molecular formula C21H16O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is ethyl (2-oxo-2-pyren-1-ylethyl) carbonate.

Molecular Properties

Compound Nameethyl (2-oxo-2-pyren-1-ylethyl) carbonate
PubChem CID121301516
Molecular FormulaC21H16O4
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Nameethyl (2-oxo-2-pyren-1-ylethyl) carbonate
SMILESCCOC(=O)OCC(=O)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C21H16O4/c1-2-24-21(23)25-12-18(22)16-10-8-15-7-6-13-4-3-5-14-9-11-17(16)20(15)19(13)14/h3-11H,2,12H2,1H3
InChIKeyJOPMEASJPULKOS-UHFFFAOYSA-N
XLogP4.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-2-pyren-1-ylethyl) 2-hydroxybenzoate
CID 102132611
(2-oxo-2-pyren-1-ylethyl) benzoate
CID 102263605
triethyl pyrene-1,2,3-tricarboxylate
CID 10093467
diethyl 2-(pyren-1-ylmethylidene)propanedioate
CID 3625280
4-(pyrene-1-carbonyloxy)butyl pyrene-1-carboxylate
CID 101008536
ethyl 2-pyren-1-ylbenzoate
CID 58219965
methylphosphane;methyl pyrene-1-carboxylate
CID 174549846
2-[2-[[2-(2-oxo-2-perylen-3-ylethoxy)phenyl]methyl]phenoxy]-1-pyren-1-ylethanone
CID 102081489
1-(3-methylpyren-1-yl)propan-1-one
CID 157152546
ethyl 3-pyren-2-ylprop-2-ynoate
CID 102205484
pyrene-1-carbonyl bromide
CID 175286492
benzyl pyrene-1-carboxylate
CID 71374749

Frequently Asked Questions

What is the IUPAC name of ethyl (2-oxo-2-pyren-1-ylethyl) carbonate?
The IUPAC name of ethyl (2-oxo-2-pyren-1-ylethyl) carbonate (CID 121301516) is ethyl (2-oxo-2-pyren-1-ylethyl) carbonate.
What is the SMILES notation for ethyl (2-oxo-2-pyren-1-ylethyl) carbonate?
The canonical SMILES for ethyl (2-oxo-2-pyren-1-ylethyl) carbonate is CCOC(=O)OCC(=O)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of ethyl (2-oxo-2-pyren-1-ylethyl) carbonate?
The InChIKey is JOPMEASJPULKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O4/c1-2-24-21(23)25-12-18(22)16-10-8-15-7-6-13-4-3-5-14-9-11-17(16)20(15)19(13)14/h3-11H,2,12H2,1H3.
What are the key properties of ethyl (2-oxo-2-pyren-1-ylethyl) carbonate?
ethyl (2-oxo-2-pyren-1-ylethyl) carbonate has a molecular weight of 332.36 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2-oxo-2-pyren-1-ylethyl) carbonate is sourced from PubChem (CID 121301516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).