(3E)-3-benzylidene-1-phenylhept-1-yn-4-one

C20H18O — CID 162373117

IUPAC(3E)-3-benzylidene-1-phenylhept-1-yn-4-one
SMILESCCCC(=O)/C(C#Cc1ccccc1)=C/c1ccccc1
InChIInChI=1S/C20H18O/c1-2-9-20(21)19(16-18-12-7-4-8-13-18)15-14-17-10-5-3-6-11-17/h3-8,10-13,16H,2,9H2,1H3/b19-16+
InChIKeyJCKSPIWVMDODJV-KNTRCKAVSA-N
MW274.36 g/mol
LogP4.49
Rot. Bonds4

About (3E)-3-benzylidene-1-phenylhept-1-yn-4-one

(3E)-3-benzylidene-1-phenylhept-1-yn-4-one (PubChem CID 162373117) has the molecular formula C20H18O and a molecular weight of 274.36 g/mol. Its IUPAC name is (3E)-3-benzylidene-1-phenylhept-1-yn-4-one.

Molecular Properties

Compound Name(3E)-3-benzylidene-1-phenylhept-1-yn-4-one
PubChem CID162373117
Molecular FormulaC20H18O
Molecular Weight274.36 g/mol
Exact Mass274.14
IUPAC Name(3E)-3-benzylidene-1-phenylhept-1-yn-4-one
SMILESCCCC(=O)/C(C#Cc1ccccc1)=C/c1ccccc1
InChIInChI=1S/C20H18O/c1-2-9-20(21)19(16-18-12-7-4-8-13-18)15-14-17-10-5-3-6-11-17/h3-8,10-13,16H,2,9H2,1H3/b19-16+
InChIKeyJCKSPIWVMDODJV-KNTRCKAVSA-N
XLogP4.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-1-phenylhept-1-yn-4-one?
The IUPAC name of (3E)-3-benzylidene-1-phenylhept-1-yn-4-one (CID 162373117) is (3E)-3-benzylidene-1-phenylhept-1-yn-4-one.
What is the SMILES notation for (3E)-3-benzylidene-1-phenylhept-1-yn-4-one?
The canonical SMILES for (3E)-3-benzylidene-1-phenylhept-1-yn-4-one is CCCC(=O)/C(C#Cc1ccccc1)=C/c1ccccc1.
What is the InChIKey of (3E)-3-benzylidene-1-phenylhept-1-yn-4-one?
The InChIKey is JCKSPIWVMDODJV-KNTRCKAVSA-N. The full InChI is InChI=1S/C20H18O/c1-2-9-20(21)19(16-18-12-7-4-8-13-18)15-14-17-10-5-3-6-11-17/h3-8,10-13,16H,2,9H2,1H3/b19-16+.
What are the key properties of (3E)-3-benzylidene-1-phenylhept-1-yn-4-one?
(3E)-3-benzylidene-1-phenylhept-1-yn-4-one has a molecular weight of 274.36 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-1-phenylhept-1-yn-4-one is sourced from PubChem (CID 162373117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).