(E)-1-phenanthren-9-yl-3-pyridin-3-ylprop-2-en-1-one

C22H15NO — CID 118491075

IUPAC(E)-1-phenanthren-9-yl-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccnc1)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C22H15NO/c24-22(12-11-16-6-5-13-23-15-16)21-14-17-7-1-2-8-18(17)19-9-3-4-10-20(19)21/h1-15H/b12-11+
InChIKeyJXPWZELWNJXWIG-VAWYXSNFSA-N
MW309.37 g/mol
LogP5.28
Rot. Bonds3

About (E)-1-phenanthren-9-yl-3-pyridin-3-ylprop-2-en-1-one

(E)-1-phenanthren-9-yl-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 118491075) has the molecular formula C22H15NO and a molecular weight of 309.37 g/mol. Its IUPAC name is (E)-1-phenanthren-9-yl-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-phenanthren-9-yl-3-pyridin-3-ylprop-2-en-1-one
PubChem CID118491075
Molecular FormulaC22H15NO
Molecular Weight309.37 g/mol
Exact Mass309.12
IUPAC Name(E)-1-phenanthren-9-yl-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccnc1)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C22H15NO/c24-22(12-11-16-6-5-13-23-15-16)21-14-17-7-1-2-8-18(17)19-9-3-4-10-20(19)21/h1-15H/b12-11+
InChIKeyJXPWZELWNJXWIG-VAWYXSNFSA-N
XLogP5.28
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.37
LogP ≤ 55.28
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 (E)-1-phenanthren-9-yl-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-phenanthren-9-yl-3-pyridin-3-ylprop-2-en-1-one (CID 118491075) is (E)-1-phenanthren-9-yl-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-phenanthren-9-yl-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-phenanthren-9-yl-3-pyridin-3-ylprop-2-en-1-one is O=C(/C=C/c1cccnc1)c1cc2ccccc2c2ccccc12.
What is the InChIKey of (E)-1-phenanthren-9-yl-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is JXPWZELWNJXWIG-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H15NO/c24-22(12-11-16-6-5-13-23-15-16)21-14-17-7-1-2-8-18(17)19-9-3-4-10-20(19)21/h1-15H/b12-11+.
What are the key properties of (E)-1-phenanthren-9-yl-3-pyridin-3-ylprop-2-en-1-one?
(E)-1-phenanthren-9-yl-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 309.37 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenanthren-9-yl-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 118491075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).