ethyl 2-pyren-1-ylbenzoate

C25H18O2 — CID 58219965

IUPACethyl 2-pyren-1-ylbenzoate
SMILESCCOC(=O)c1ccccc1-c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C25H18O2/c1-2-27-25(26)22-9-4-3-8-19(22)20-14-12-18-11-10-16-6-5-7-17-13-15-21(20)24(18)23(16)17/h3-15H,2H2,1H3
InChIKeyAIBFQAPJLFXLEQ-UHFFFAOYSA-N
MW350.42 g/mol
LogP6.43
Rot. Bonds3

About ethyl 2-pyren-1-ylbenzoate

ethyl 2-pyren-1-ylbenzoate (PubChem CID 58219965) has the molecular formula C25H18O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 2-pyren-1-ylbenzoate.

Molecular Properties

Compound Nameethyl 2-pyren-1-ylbenzoate
PubChem CID58219965
Molecular FormulaC25H18O2
Molecular Weight350.42 g/mol
Exact Mass350.13
IUPAC Nameethyl 2-pyren-1-ylbenzoate
SMILESCCOC(=O)c1ccccc1-c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C25H18O2/c1-2-27-25(26)22-9-4-3-8-19(22)20-14-12-18-11-10-16-6-5-7-17-13-15-21(20)24(18)23(16)17/h3-15H,2H2,1H3
InChIKeyAIBFQAPJLFXLEQ-UHFFFAOYSA-N
XLogP6.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.42
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl chrysene-1-carboxylate
CID 86251232
triethyl pyrene-1,2,3-tricarboxylate
CID 10093467
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
1,8-di(pyren-1-yl)pyrene
CID 58915622
ethyl 2-(2-carbonazidoylphenyl)benzoate
CID 24938767
tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
CID 134962471
4-ethyl-3-pyren-1-ylaniline
CID 163459377
ethane;ethyl 2-(2-chloro-4-methylphenyl)benzoate
CID 143972666
diethyl 2-(pyren-1-ylmethylidene)propanedioate
CID 3625280
ethyl (2-oxo-2-pyren-1-ylethyl) carbonate
CID 121301516
ethyl 2-(4-hydroxyphenyl)benzoate
CID 67639185
4-(pyrene-1-carbonyloxy)butyl pyrene-1-carboxylate
CID 101008536

Frequently Asked Questions

What is the IUPAC name of ethyl 2-pyren-1-ylbenzoate?
The IUPAC name of ethyl 2-pyren-1-ylbenzoate (CID 58219965) is ethyl 2-pyren-1-ylbenzoate.
What is the SMILES notation for ethyl 2-pyren-1-ylbenzoate?
The canonical SMILES for ethyl 2-pyren-1-ylbenzoate is CCOC(=O)c1ccccc1-c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of ethyl 2-pyren-1-ylbenzoate?
The InChIKey is AIBFQAPJLFXLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O2/c1-2-27-25(26)22-9-4-3-8-19(22)20-14-12-18-11-10-16-6-5-7-17-13-15-21(20)24(18)23(16)17/h3-15H,2H2,1H3.
What are the key properties of ethyl 2-pyren-1-ylbenzoate?
ethyl 2-pyren-1-ylbenzoate has a molecular weight of 350.42 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-pyren-1-ylbenzoate is sourced from PubChem (CID 58219965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).