2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione

C18H16O2 — CID 23267679

IUPAC2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione
SMILESCC(=O)C(=Cc1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C18H16O2/c1-13-8-10-15(11-9-13)12-17(14(2)19)18(20)16-6-4-3-5-7-16/h3-12H,1-2H3
InChIKeyHSEHFOYPCHWEGL-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.85
Rot. Bonds4

About 2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione

2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione (PubChem CID 23267679) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione
PubChem CID23267679
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Name2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione
SMILESCC(=O)C(=Cc1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C18H16O2/c1-13-8-10-15(11-9-13)12-17(14(2)19)18(20)16-6-4-3-5-7-16/h3-12H,1-2H3
InChIKeyHSEHFOYPCHWEGL-UHFFFAOYSA-N
XLogP3.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2Z)-1-phenyl-2-[(4-phenylphenyl)methylidene]butane-1,3-dione
CID 5388565
[(Z)-1-(4-methylphenyl)-3-oxo-3-phenylprop-1-en-2-yl] acetate
CID 132576918
N-[4-[(E)-2-benzoyl-3-oxobut-1-enyl]phenyl]propanamide
CID 6374421
(2E,3Z)-3-(1-hydroxyethylidene)-2-[(4-hydroxyphenyl)methylidene]-1-phenylpentane-1,4-dione
CID 11244167
(2Z)-2-[(3-chlorophenyl)methylidene]-1-phenylbutane-1,3-dione
CID 5388570
(Z)-3-(4-methylphenyl)-1-phenyl-2-(trifluoromethyl)prop-2-en-1-one
CID 102229425
(2E)-2-benzylidene-1-naphthalen-2-ylbutane-1,3-dione
CID 70818111
(E)-2-[(dimethylamino)methyl]-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 158443747
(E)-3-benzoyl-2-oxo-4-phenylbut-3-enoic acid
CID 9467692
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
2-(3-methylbenzoyl)-3-phenylprop-2-enoic acid
CID 143123720
(E)-2-methyl-N-(4-methylphenyl)-N-(2-oxo-2-phenylacetyl)but-2-enamide
CID 138968307

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione?
The IUPAC name of 2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione (CID 23267679) is 2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione.
What is the SMILES notation for 2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione?
The canonical SMILES for 2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione is CC(=O)C(=Cc1ccc(C)cc1)C(=O)c1ccccc1.
What is the InChIKey of 2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione?
The InChIKey is HSEHFOYPCHWEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2/c1-13-8-10-15(11-9-13)12-17(14(2)19)18(20)16-6-4-3-5-7-16/h3-12H,1-2H3.
What are the key properties of 2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione?
2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione has a molecular weight of 264.32 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione is sourced from PubChem (CID 23267679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).