(E,4Z)-4-benzylidene-1-(3-methylphenyl)non-2-en-1-one

C23H26O — CID 19571079

IUPAC(E,4Z)-4-benzylidene-1-(3-methylphenyl)non-2-en-1-one
SMILESCCCCCC(=C/c1ccccc1)/C=C/C(=O)c1cccc(C)c1
InChIInChI=1S/C23H26O/c1-3-4-6-11-21(18-20-12-7-5-8-13-20)15-16-23(24)22-14-9-10-19(2)17-22/h5,7-10,12-18H,3-4,6,11H2,1-2H3/b16-15+,21-18-
InChIKeyPFWDVGITBAWFIV-UKIMGHMZSA-N
MW318.46 g/mol
LogP6.40
Rot. Bonds8

About (E,4Z)-4-benzylidene-1-(3-methylphenyl)non-2-en-1-one

(E,4Z)-4-benzylidene-1-(3-methylphenyl)non-2-en-1-one (PubChem CID 19571079) has the molecular formula C23H26O and a molecular weight of 318.46 g/mol. Its IUPAC name is (E,4Z)-4-benzylidene-1-(3-methylphenyl)non-2-en-1-one.

Molecular Properties

Compound Name(E,4Z)-4-benzylidene-1-(3-methylphenyl)non-2-en-1-one
PubChem CID19571079
Molecular FormulaC23H26O
Molecular Weight318.46 g/mol
Exact Mass318.20
IUPAC Name(E,4Z)-4-benzylidene-1-(3-methylphenyl)non-2-en-1-one
SMILESCCCCCC(=C/c1ccccc1)/C=C/C(=O)c1cccc(C)c1
InChIInChI=1S/C23H26O/c1-3-4-6-11-21(18-20-12-7-5-8-13-20)15-16-23(24)22-14-9-10-19(2)17-22/h5,7-10,12-18H,3-4,6,11H2,1-2H3/b16-15+,21-18-
InChIKeyPFWDVGITBAWFIV-UKIMGHMZSA-N
XLogP6.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4Z)-4-benzylidene-1-(3-methylphenyl)non-2-en-1-one?
The IUPAC name of (E,4Z)-4-benzylidene-1-(3-methylphenyl)non-2-en-1-one (CID 19571079) is (E,4Z)-4-benzylidene-1-(3-methylphenyl)non-2-en-1-one.
What is the SMILES notation for (E,4Z)-4-benzylidene-1-(3-methylphenyl)non-2-en-1-one?
The canonical SMILES for (E,4Z)-4-benzylidene-1-(3-methylphenyl)non-2-en-1-one is CCCCCC(=C/c1ccccc1)/C=C/C(=O)c1cccc(C)c1.
What is the InChIKey of (E,4Z)-4-benzylidene-1-(3-methylphenyl)non-2-en-1-one?
The InChIKey is PFWDVGITBAWFIV-UKIMGHMZSA-N. The full InChI is InChI=1S/C23H26O/c1-3-4-6-11-21(18-20-12-7-5-8-13-20)15-16-23(24)22-14-9-10-19(2)17-22/h5,7-10,12-18H,3-4,6,11H2,1-2H3/b16-15+,21-18-.
What are the key properties of (E,4Z)-4-benzylidene-1-(3-methylphenyl)non-2-en-1-one?
(E,4Z)-4-benzylidene-1-(3-methylphenyl)non-2-en-1-one has a molecular weight of 318.46 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-4-benzylidene-1-(3-methylphenyl)non-2-en-1-one is sourced from PubChem (CID 19571079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).