(E)-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one

C18H18O — CID 5355477

IUPAC(E)-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one
SMILESCc1cc(C)c(C(=O)/C=C/c2ccccc2)c(C)c1
InChIInChI=1S/C18H18O/c1-13-11-14(2)18(15(3)12-13)17(19)10-9-16-7-5-4-6-8-16/h4-12H,1-3H3/b10-9+
InChIKeyFLJAEHNSTVEODG-MDZDMXLPSA-N
MW250.34 g/mol
LogP4.51
Rot. Bonds3

About (E)-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one

(E)-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one (PubChem CID 5355477) has the molecular formula C18H18O and a molecular weight of 250.34 g/mol. Its IUPAC name is (E)-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one
PubChem CID5355477
Molecular FormulaC18H18O
Molecular Weight250.34 g/mol
Exact Mass250.14
IUPAC Name(E)-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one
SMILESCc1cc(C)c(C(=O)/C=C/c2ccccc2)c(C)c1
InChIInChI=1S/C18H18O/c1-13-11-14(2)18(15(3)12-13)17(19)10-9-16-7-5-4-6-8-16/h4-12H,1-3H3/b10-9+
InChIKeyFLJAEHNSTVEODG-MDZDMXLPSA-N
XLogP4.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one (CID 5355477) is (E)-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one is Cc1cc(C)c(C(=O)/C=C/c2ccccc2)c(C)c1.
What is the InChIKey of (E)-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one?
The InChIKey is FLJAEHNSTVEODG-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H18O/c1-13-11-14(2)18(15(3)12-13)17(19)10-9-16-7-5-4-6-8-16/h4-12H,1-3H3/b10-9+.
What are the key properties of (E)-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one?
(E)-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one has a molecular weight of 250.34 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 5355477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).