ethyl (E)-3-pyren-1-ylprop-2-enoate

C21H16O2 — CID 12836499

IUPACethyl (E)-3-pyren-1-ylprop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C21H16O2/c1-2-23-19(22)13-11-14-6-7-17-9-8-15-4-3-5-16-10-12-18(14)21(17)20(15)16/h3-13H,2H2,1H3/b13-11+
InChIKeyQUTBFWCVWNSATR-ACCUITESSA-N
MW300.36 g/mol
LogP5.16
Rot. Bonds3

About ethyl (E)-3-pyren-1-ylprop-2-enoate

ethyl (E)-3-pyren-1-ylprop-2-enoate (PubChem CID 12836499) has the molecular formula C21H16O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl (E)-3-pyren-1-ylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-pyren-1-ylprop-2-enoate
PubChem CID12836499
Molecular FormulaC21H16O2
Molecular Weight300.36 g/mol
Exact Mass300.12
IUPAC Nameethyl (E)-3-pyren-1-ylprop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C21H16O2/c1-2-23-19(22)13-11-14-6-7-17-9-8-15-4-3-5-16-10-12-18(14)21(17)20(15)16/h3-13H,2H2,1H3/b13-11+
InChIKeyQUTBFWCVWNSATR-ACCUITESSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.36
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-pyren-1-ylprop-2-enoate?
The IUPAC name of ethyl (E)-3-pyren-1-ylprop-2-enoate (CID 12836499) is ethyl (E)-3-pyren-1-ylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-pyren-1-ylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-pyren-1-ylprop-2-enoate is CCOC(=O)/C=C/c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of ethyl (E)-3-pyren-1-ylprop-2-enoate?
The InChIKey is QUTBFWCVWNSATR-ACCUITESSA-N. The full InChI is InChI=1S/C21H16O2/c1-2-23-19(22)13-11-14-6-7-17-9-8-15-4-3-5-16-10-12-18(14)21(17)20(15)16/h3-13H,2H2,1H3/b13-11+.
What are the key properties of ethyl (E)-3-pyren-1-ylprop-2-enoate?
ethyl (E)-3-pyren-1-ylprop-2-enoate has a molecular weight of 300.36 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-pyren-1-ylprop-2-enoate is sourced from PubChem (CID 12836499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).