(5E)-3-benzyl-5-benzylideneoxan-4-one;ethane

C23H30O2 — CID 158726614

IUPAC(5E)-3-benzyl-5-benzylideneoxan-4-one;ethane
SMILESCC.CC.O=C1/C(=C/c2ccccc2)COCC1Cc1ccccc1
InChIInChI=1S/C19H18O2.2C2H6/c20-19-17(11-15-7-3-1-4-8-15)13-21-14-18(19)12-16-9-5-2-6-10-16;2*1-2/h1-11,18H,12-14H2;2*1-2H3/b17-11+;;
InChIKeyIKORQHHXIKVBQR-HSZLIDMQSA-N
MW338.49 g/mol
LogP5.58
Rot. Bonds3

About (5E)-3-benzyl-5-benzylideneoxan-4-one;ethane

(5E)-3-benzyl-5-benzylideneoxan-4-one;ethane (PubChem CID 158726614) has the molecular formula C23H30O2 and a molecular weight of 338.49 g/mol. Its IUPAC name is (5E)-3-benzyl-5-benzylideneoxan-4-one;ethane.

Molecular Properties

Compound Name(5E)-3-benzyl-5-benzylideneoxan-4-one;ethane
PubChem CID158726614
Molecular FormulaC23H30O2
Molecular Weight338.49 g/mol
Exact Mass338.22
IUPAC Name(5E)-3-benzyl-5-benzylideneoxan-4-one;ethane
SMILESCC.CC.O=C1/C(=C/c2ccccc2)COCC1Cc1ccccc1
InChIInChI=1S/C19H18O2.2C2H6/c20-19-17(11-15-7-3-1-4-8-15)13-21-14-18(19)12-16-9-5-2-6-10-16;2*1-2/h1-11,18H,12-14H2;2*1-2H3/b17-11+;;
InChIKeyIKORQHHXIKVBQR-HSZLIDMQSA-N
XLogP5.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5E)-3-benzyl-5-benzylideneoxan-4-one;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-5-benzylideneoxan-4-one;ethane?
The IUPAC name of (5E)-3-benzyl-5-benzylideneoxan-4-one;ethane (CID 158726614) is (5E)-3-benzyl-5-benzylideneoxan-4-one;ethane.
What is the SMILES notation for (5E)-3-benzyl-5-benzylideneoxan-4-one;ethane?
The canonical SMILES for (5E)-3-benzyl-5-benzylideneoxan-4-one;ethane is CC.CC.O=C1/C(=C/c2ccccc2)COCC1Cc1ccccc1.
What is the InChIKey of (5E)-3-benzyl-5-benzylideneoxan-4-one;ethane?
The InChIKey is IKORQHHXIKVBQR-HSZLIDMQSA-N. The full InChI is InChI=1S/C19H18O2.2C2H6/c20-19-17(11-15-7-3-1-4-8-15)13-21-14-18(19)12-16-9-5-2-6-10-16;2*1-2/h1-11,18H,12-14H2;2*1-2H3/b17-11+;;.
What are the key properties of (5E)-3-benzyl-5-benzylideneoxan-4-one;ethane?
(5E)-3-benzyl-5-benzylideneoxan-4-one;ethane has a molecular weight of 338.49 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-5-benzylideneoxan-4-one;ethane is sourced from PubChem (CID 158726614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).