(E)-3-methyl-4-(4-phenylphenyl)but-3-en-2-one

C17H16O — CID 6040789

IUPAC(E)-3-methyl-4-(4-phenylphenyl)but-3-en-2-one
SMILESCC(=O)/C(C)=C/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H16O/c1-13(14(2)18)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-12H,1-2H3/b13-12+
InChIKeyWIFBZHPOQZNXSH-OUKQBFOZSA-N
MW236.31 g/mol
LogP4.35
Rot. Bonds3

About (E)-3-methyl-4-(4-phenylphenyl)but-3-en-2-one

(E)-3-methyl-4-(4-phenylphenyl)but-3-en-2-one (PubChem CID 6040789) has the molecular formula C17H16O and a molecular weight of 236.31 g/mol. Its IUPAC name is (E)-3-methyl-4-(4-phenylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-3-methyl-4-(4-phenylphenyl)but-3-en-2-one
PubChem CID6040789
Molecular FormulaC17H16O
Molecular Weight236.31 g/mol
Exact Mass236.12
IUPAC Name(E)-3-methyl-4-(4-phenylphenyl)but-3-en-2-one
SMILESCC(=O)/C(C)=C/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H16O/c1-13(14(2)18)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-12H,1-2H3/b13-12+
InChIKeyWIFBZHPOQZNXSH-OUKQBFOZSA-N
XLogP4.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 54.35
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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Related Compounds

(2Z)-1-phenyl-2-[(4-phenylphenyl)methylidene]butane-1,3-dione
CID 5388565
(Z)-4-(4-tert-butylphenyl)-3-methylbut-3-en-2-one
CID 22813555
1-phenyl-4-[(E)-1-(4-phenylphenyl)prop-1-en-2-yl]benzene
CID 101427630
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
2-methyl-3-(3-phenylphenyl)prop-2-enoic acid
CID 68509720
1-phenyl-4-[(Z)-2,3,3-trimethylbut-1-enyl]benzene
CID 14906848
(E)-2-methyl-3-phenyl-1-trimethylsilylprop-2-en-1-one
CID 6394466
3-[4-(4-tert-butylphenyl)phenyl]-2-methylprop-2-enoic acid
CID 69194959
(Z)-2-methyl-3-phenylprop-2-enoyl chloride
CID 5355069
(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid
CID 15110556
acetic acid;1,1'-biphenyl;ethane
CID 91464981
acetic acid;1,1'-biphenyl;zinc
CID 70522083

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-(4-phenylphenyl)but-3-en-2-one?
The IUPAC name of (E)-3-methyl-4-(4-phenylphenyl)but-3-en-2-one (CID 6040789) is (E)-3-methyl-4-(4-phenylphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-3-methyl-4-(4-phenylphenyl)but-3-en-2-one?
The canonical SMILES for (E)-3-methyl-4-(4-phenylphenyl)but-3-en-2-one is CC(=O)/C(C)=C/c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (E)-3-methyl-4-(4-phenylphenyl)but-3-en-2-one?
The InChIKey is WIFBZHPOQZNXSH-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H16O/c1-13(14(2)18)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-12H,1-2H3/b13-12+.
What are the key properties of (E)-3-methyl-4-(4-phenylphenyl)but-3-en-2-one?
(E)-3-methyl-4-(4-phenylphenyl)but-3-en-2-one has a molecular weight of 236.31 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-(4-phenylphenyl)but-3-en-2-one is sourced from PubChem (CID 6040789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).