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

C25H20O2 — CID 118732203

IUPAC(E)-1-(2-ethoxyphenyl)-3-phenanthren-9-ylprop-2-en-1-one
SMILESCCOc1ccccc1C(=O)/C=C/c1cc2ccccc2c2ccccc12
InChIInChI=1S/C25H20O2/c1-2-27-25-14-8-7-13-23(25)24(26)16-15-19-17-18-9-3-4-10-20(18)22-12-6-5-11-21(19)22/h3-17H,2H2,1H3/b16-15+
InChIKeySHASSPLCYUKCSE-FOCLMDBBSA-N
MW352.43 g/mol
LogP6.29
Rot. Bonds5

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

(E)-1-(2-ethoxyphenyl)-3-phenanthren-9-ylprop-2-en-1-one (PubChem CID 118732203) has the molecular formula C25H20O2 and a molecular weight of 352.43 g/mol. Its IUPAC name is (E)-1-(2-ethoxyphenyl)-3-phenanthren-9-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-ethoxyphenyl)-3-phenanthren-9-ylprop-2-en-1-one
PubChem CID118732203
Molecular FormulaC25H20O2
Molecular Weight352.43 g/mol
Exact Mass352.15
IUPAC Name(E)-1-(2-ethoxyphenyl)-3-phenanthren-9-ylprop-2-en-1-one
SMILESCCOc1ccccc1C(=O)/C=C/c1cc2ccccc2c2ccccc12
InChIInChI=1S/C25H20O2/c1-2-27-25-14-8-7-13-23(25)24(26)16-15-19-17-18-9-3-4-10-20(18)22-12-6-5-11-21(19)22/h3-17H,2H2,1H3/b16-15+
InChIKeySHASSPLCYUKCSE-FOCLMDBBSA-N
XLogP6.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 56.29
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-(2-ethoxyphenyl)-3-phenanthren-9-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(2-ethoxyphenyl)-3-phenanthren-9-ylprop-2-en-1-one (CID 118732203) is (E)-1-(2-ethoxyphenyl)-3-phenanthren-9-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-ethoxyphenyl)-3-phenanthren-9-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(2-ethoxyphenyl)-3-phenanthren-9-ylprop-2-en-1-one is CCOc1ccccc1C(=O)/C=C/c1cc2ccccc2c2ccccc12.
What is the InChIKey of (E)-1-(2-ethoxyphenyl)-3-phenanthren-9-ylprop-2-en-1-one?
The InChIKey is SHASSPLCYUKCSE-FOCLMDBBSA-N. The full InChI is InChI=1S/C25H20O2/c1-2-27-25-14-8-7-13-23(25)24(26)16-15-19-17-18-9-3-4-10-20(18)22-12-6-5-11-21(19)22/h3-17H,2H2,1H3/b16-15+.
What are the key properties of (E)-1-(2-ethoxyphenyl)-3-phenanthren-9-ylprop-2-en-1-one?
(E)-1-(2-ethoxyphenyl)-3-phenanthren-9-ylprop-2-en-1-one has a molecular weight of 352.43 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-ethoxyphenyl)-3-phenanthren-9-ylprop-2-en-1-one is sourced from PubChem (CID 118732203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).