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

C25H16O4 — CID 102132611

IUPAC(2-oxo-2-pyren-1-ylethyl) 2-hydroxybenzoate
SMILESO=C(OCC(=O)c1ccc2ccc3cccc4ccc1c2c34)c1ccccc1O
InChIInChI=1S/C25H16O4/c26-21-7-2-1-6-20(21)25(28)29-14-22(27)18-12-10-17-9-8-15-4-3-5-16-11-13-19(18)24(17)23(15)16/h1-13,26H,14H2
InChIKeyVFGIRONFXSQMDY-UHFFFAOYSA-N
MW380.40 g/mol
LogP5.33
Rot. Bonds4

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

(2-oxo-2-pyren-1-ylethyl) 2-hydroxybenzoate (PubChem CID 102132611) has the molecular formula C25H16O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is (2-oxo-2-pyren-1-ylethyl) 2-hydroxybenzoate.

Molecular Properties

Compound Name(2-oxo-2-pyren-1-ylethyl) 2-hydroxybenzoate
PubChem CID102132611
Molecular FormulaC25H16O4
Molecular Weight380.40 g/mol
Exact Mass380.10
IUPAC Name(2-oxo-2-pyren-1-ylethyl) 2-hydroxybenzoate
SMILESO=C(OCC(=O)c1ccc2ccc3cccc4ccc1c2c34)c1ccccc1O
InChIInChI=1S/C25H16O4/c26-21-7-2-1-6-20(21)25(28)29-14-22(27)18-12-10-17-9-8-15-4-3-5-16-11-13-19(18)24(17)23(15)16/h1-13,26H,14H2
InChIKeyVFGIRONFXSQMDY-UHFFFAOYSA-N
XLogP5.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.40
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-oxo-2-pyren-1-ylethyl) 2-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-oxo-2-pyren-1-ylethyl) benzoate
CID 102263605
ethyl (2-oxo-2-pyren-1-ylethyl) carbonate
CID 121301516
4-(pyrene-1-carbonyloxy)butyl pyrene-1-carboxylate
CID 101008536
benzyl pyrene-1-carboxylate
CID 71374749
(2-hydroxyphenyl)-pyren-1-ylmethanone;(2-methoxyphenyl)-pyren-1-ylmethanone;pyrene
CID 159155150
2-[2-[[2-(2-oxo-2-perylen-3-ylethoxy)phenyl]methyl]phenoxy]-1-pyren-1-ylethanone
CID 102081489
ethyl 2-pyren-1-ylbenzoate
CID 58219965
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-hydroxybenzoate
CID 8861754
[2-(2,4-dimethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate
CID 7785268
methylphosphane;methyl pyrene-1-carboxylate
CID 174549846
(2-naphthalen-1-yl-2-oxoethyl) 2-(propanoylamino)benzoate
CID 1218310
pyrene-1-carbonyl bromide
CID 175286492

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyren-1-ylethyl) 2-hydroxybenzoate?
The IUPAC name of (2-oxo-2-pyren-1-ylethyl) 2-hydroxybenzoate (CID 102132611) is (2-oxo-2-pyren-1-ylethyl) 2-hydroxybenzoate.
What is the SMILES notation for (2-oxo-2-pyren-1-ylethyl) 2-hydroxybenzoate?
The canonical SMILES for (2-oxo-2-pyren-1-ylethyl) 2-hydroxybenzoate is O=C(OCC(=O)c1ccc2ccc3cccc4ccc1c2c34)c1ccccc1O.
What is the InChIKey of (2-oxo-2-pyren-1-ylethyl) 2-hydroxybenzoate?
The InChIKey is VFGIRONFXSQMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16O4/c26-21-7-2-1-6-20(21)25(28)29-14-22(27)18-12-10-17-9-8-15-4-3-5-16-11-13-19(18)24(17)23(15)16/h1-13,26H,14H2.
What are the key properties of (2-oxo-2-pyren-1-ylethyl) 2-hydroxybenzoate?
(2-oxo-2-pyren-1-ylethyl) 2-hydroxybenzoate has a molecular weight of 380.40 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyren-1-ylethyl) 2-hydroxybenzoate is sourced from PubChem (CID 102132611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).