(2-oxo-2-pyren-1-ylethyl) benzoate

C25H16O3 — CID 102263605

IUPAC(2-oxo-2-pyren-1-ylethyl) benzoate
SMILESO=C(OCC(=O)c1ccc2ccc3cccc4ccc1c2c34)c1ccccc1
InChIInChI=1S/C25H16O3/c26-22(15-28-25(27)19-5-2-1-3-6-19)20-13-11-18-10-9-16-7-4-8-17-12-14-21(20)24(18)23(16)17/h1-14H,15H2
InChIKeyFVRXUOWCMCUISC-UHFFFAOYSA-N
MW364.40 g/mol
LogP5.62
Rot. Bonds4

About (2-oxo-2-pyren-1-ylethyl) benzoate

(2-oxo-2-pyren-1-ylethyl) benzoate (PubChem CID 102263605) has the molecular formula C25H16O3 and a molecular weight of 364.40 g/mol. Its IUPAC name is (2-oxo-2-pyren-1-ylethyl) benzoate.

Molecular Properties

Compound Name(2-oxo-2-pyren-1-ylethyl) benzoate
PubChem CID102263605
Molecular FormulaC25H16O3
Molecular Weight364.40 g/mol
Exact Mass364.11
IUPAC Name(2-oxo-2-pyren-1-ylethyl) benzoate
SMILESO=C(OCC(=O)c1ccc2ccc3cccc4ccc1c2c34)c1ccccc1
InChIInChI=1S/C25H16O3/c26-22(15-28-25(27)19-5-2-1-3-6-19)20-13-11-18-10-9-16-7-4-8-17-12-14-21(20)24(18)23(16)17/h1-14H,15H2
InChIKeyFVRXUOWCMCUISC-UHFFFAOYSA-N
XLogP5.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.40
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
ethyl (2-oxo-2-pyren-1-ylethyl) carbonate
CID 121301516
benzyl pyrene-1-carboxylate
CID 71374749
4-(pyrene-1-carbonyloxy)butyl pyrene-1-carboxylate
CID 101008536
2-[2-[[2-(2-oxo-2-perylen-3-ylethoxy)phenyl]methyl]phenoxy]-1-pyren-1-ylethanone
CID 102081489
phenacyl 4-aminobenzoate
CID 781350
1-pyren-1-yl-10-pyren-2-yldecane-1,10-dione
CID 3770054
(2,3-dibenzoylpyren-1-yl)-phenylmethanone
CID 87274326
methylphosphane;methyl pyrene-1-carboxylate
CID 174549846
(2-naphthalen-1-yl-2-oxoethyl) 4-(propanoylamino)benzoate
CID 1218309
pyrene-1-carbonyl bromide
CID 175286492
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 2569453

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyren-1-ylethyl) benzoate?
The IUPAC name of (2-oxo-2-pyren-1-ylethyl) benzoate (CID 102263605) is (2-oxo-2-pyren-1-ylethyl) benzoate.
What is the SMILES notation for (2-oxo-2-pyren-1-ylethyl) benzoate?
The canonical SMILES for (2-oxo-2-pyren-1-ylethyl) benzoate is O=C(OCC(=O)c1ccc2ccc3cccc4ccc1c2c34)c1ccccc1.
What is the InChIKey of (2-oxo-2-pyren-1-ylethyl) benzoate?
The InChIKey is FVRXUOWCMCUISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16O3/c26-22(15-28-25(27)19-5-2-1-3-6-19)20-13-11-18-10-9-16-7-4-8-17-12-14-21(20)24(18)23(16)17/h1-14H,15H2.
What are the key properties of (2-oxo-2-pyren-1-ylethyl) benzoate?
(2-oxo-2-pyren-1-ylethyl) benzoate has a molecular weight of 364.40 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyren-1-ylethyl) benzoate is sourced from PubChem (CID 102263605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).