ethyl 3-pyren-2-ylprop-2-ynoate

C21H14O2 — CID 102205484

IUPACethyl 3-pyren-2-ylprop-2-ynoate
SMILESCCOC(=O)C#Cc1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C21H14O2/c1-2-23-19(22)11-6-14-12-17-9-7-15-4-3-5-16-8-10-18(13-14)21(17)20(15)16/h3-5,7-10,12-13H,2H2,1H3
InChIKeyQNBQYAQFVBBXTK-UHFFFAOYSA-N
MW298.34 g/mol
LogP4.50
Rot. Bonds1

About ethyl 3-pyren-2-ylprop-2-ynoate

ethyl 3-pyren-2-ylprop-2-ynoate (PubChem CID 102205484) has the molecular formula C21H14O2 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl 3-pyren-2-ylprop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-pyren-2-ylprop-2-ynoate
PubChem CID102205484
Molecular FormulaC21H14O2
Molecular Weight298.34 g/mol
Exact Mass298.10
IUPAC Nameethyl 3-pyren-2-ylprop-2-ynoate
SMILESCCOC(=O)C#Cc1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C21H14O2/c1-2-23-19(22)11-6-14-12-17-9-7-15-4-3-5-16-8-10-18(13-14)21(17)20(15)16/h3-5,7-10,12-13H,2H2,1H3
InChIKeyQNBQYAQFVBBXTK-UHFFFAOYSA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyren-2-ylprop-2-ynoate?
The IUPAC name of ethyl 3-pyren-2-ylprop-2-ynoate (CID 102205484) is ethyl 3-pyren-2-ylprop-2-ynoate.
What is the SMILES notation for ethyl 3-pyren-2-ylprop-2-ynoate?
The canonical SMILES for ethyl 3-pyren-2-ylprop-2-ynoate is CCOC(=O)C#Cc1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of ethyl 3-pyren-2-ylprop-2-ynoate?
The InChIKey is QNBQYAQFVBBXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O2/c1-2-23-19(22)11-6-14-12-17-9-7-15-4-3-5-16-8-10-18(13-14)21(17)20(15)16/h3-5,7-10,12-13H,2H2,1H3.
What are the key properties of ethyl 3-pyren-2-ylprop-2-ynoate?
ethyl 3-pyren-2-ylprop-2-ynoate has a molecular weight of 298.34 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-pyren-2-ylprop-2-ynoate is sourced from PubChem (CID 102205484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).