3-[2-[4-(3-benzoylphenyl)phenyl]ethyl]-3,5,5,6-tetramethylhept-6-en-2-one

C32H36O2 — CID 129081670

IUPAC3-[2-[4-(3-benzoylphenyl)phenyl]ethyl]-3,5,5,6-tetramethylhept-6-en-2-one
SMILESC=C(C)C(C)(C)CC(C)(CCc1ccc(-c2cccc(C(=O)c3ccccc3)c2)cc1)C(C)=O
InChIInChI=1S/C32H36O2/c1-23(2)31(4,5)22-32(6,24(3)33)20-19-25-15-17-26(18-16-25)28-13-10-14-29(21-28)30(34)27-11-8-7-9-12-27/h7-18,21H,1,19-20,22H2,2-6H3
InChIKeyPLXJGDZPRBECGN-UHFFFAOYSA-N
MW452.64 g/mol
LogP8.10
Rot. Bonds10

About 3-[2-[4-(3-benzoylphenyl)phenyl]ethyl]-3,5,5,6-tetramethylhept-6-en-2-one

3-[2-[4-(3-benzoylphenyl)phenyl]ethyl]-3,5,5,6-tetramethylhept-6-en-2-one (PubChem CID 129081670) has the molecular formula C32H36O2 and a molecular weight of 452.64 g/mol. Its IUPAC name is 3-[2-[4-(3-benzoylphenyl)phenyl]ethyl]-3,5,5,6-tetramethylhept-6-en-2-one.

Molecular Properties

Compound Name3-[2-[4-(3-benzoylphenyl)phenyl]ethyl]-3,5,5,6-tetramethylhept-6-en-2-one
PubChem CID129081670
Molecular FormulaC32H36O2
Molecular Weight452.64 g/mol
Exact Mass452.27
IUPAC Name3-[2-[4-(3-benzoylphenyl)phenyl]ethyl]-3,5,5,6-tetramethylhept-6-en-2-one
SMILESC=C(C)C(C)(C)CC(C)(CCc1ccc(-c2cccc(C(=O)c3ccccc3)c2)cc1)C(C)=O
InChIInChI=1S/C32H36O2/c1-23(2)31(4,5)22-32(6,24(3)33)20-19-25-15-17-26(18-16-25)28-13-10-14-29(21-28)30(34)27-11-8-7-9-12-27/h7-18,21H,1,19-20,22H2,2-6H3
InChIKeyPLXJGDZPRBECGN-UHFFFAOYSA-N
XLogP8.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-benzoylphenyl)phenyl]ethyl]-3,5,5,6-tetramethylhept-6-en-2-one?
The IUPAC name of 3-[2-[4-(3-benzoylphenyl)phenyl]ethyl]-3,5,5,6-tetramethylhept-6-en-2-one (CID 129081670) is 3-[2-[4-(3-benzoylphenyl)phenyl]ethyl]-3,5,5,6-tetramethylhept-6-en-2-one.
What is the SMILES notation for 3-[2-[4-(3-benzoylphenyl)phenyl]ethyl]-3,5,5,6-tetramethylhept-6-en-2-one?
The canonical SMILES for 3-[2-[4-(3-benzoylphenyl)phenyl]ethyl]-3,5,5,6-tetramethylhept-6-en-2-one is C=C(C)C(C)(C)CC(C)(CCc1ccc(-c2cccc(C(=O)c3ccccc3)c2)cc1)C(C)=O.
What is the InChIKey of 3-[2-[4-(3-benzoylphenyl)phenyl]ethyl]-3,5,5,6-tetramethylhept-6-en-2-one?
The InChIKey is PLXJGDZPRBECGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O2/c1-23(2)31(4,5)22-32(6,24(3)33)20-19-25-15-17-26(18-16-25)28-13-10-14-29(21-28)30(34)27-11-8-7-9-12-27/h7-18,21H,1,19-20,22H2,2-6H3.
What are the key properties of 3-[2-[4-(3-benzoylphenyl)phenyl]ethyl]-3,5,5,6-tetramethylhept-6-en-2-one?
3-[2-[4-(3-benzoylphenyl)phenyl]ethyl]-3,5,5,6-tetramethylhept-6-en-2-one has a molecular weight of 452.64 g/mol, XLogP of 8.10, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3-benzoylphenyl)phenyl]ethyl]-3,5,5,6-tetramethylhept-6-en-2-one is sourced from PubChem (CID 129081670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).