(2Z)-1-phenyl-2-[(4-phenylphenyl)methylidene]butane-1,3-dione

C23H18O2 — CID 5388565

IUPAC(2Z)-1-phenyl-2-[(4-phenylphenyl)methylidene]butane-1,3-dione
SMILESCC(=O)/C(=C/c1ccc(-c2ccccc2)cc1)C(=O)c1ccccc1
InChIInChI=1S/C23H18O2/c1-17(24)22(23(25)21-10-6-3-7-11-21)16-18-12-14-20(15-13-18)19-8-4-2-5-9-19/h2-16H,1H3/b22-16-
InChIKeyNPMHKEMZUVOLJB-JWGURIENSA-N
MW326.40 g/mol
LogP5.21
Rot. Bonds5

About (2Z)-1-phenyl-2-[(4-phenylphenyl)methylidene]butane-1,3-dione

(2Z)-1-phenyl-2-[(4-phenylphenyl)methylidene]butane-1,3-dione (PubChem CID 5388565) has the molecular formula C23H18O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (2Z)-1-phenyl-2-[(4-phenylphenyl)methylidene]butane-1,3-dione.

Molecular Properties

Compound Name(2Z)-1-phenyl-2-[(4-phenylphenyl)methylidene]butane-1,3-dione
PubChem CID5388565
Molecular FormulaC23H18O2
Molecular Weight326.40 g/mol
Exact Mass326.13
IUPAC Name(2Z)-1-phenyl-2-[(4-phenylphenyl)methylidene]butane-1,3-dione
SMILESCC(=O)/C(=C/c1ccc(-c2ccccc2)cc1)C(=O)c1ccccc1
InChIInChI=1S/C23H18O2/c1-17(24)22(23(25)21-10-6-3-7-11-21)16-18-12-14-20(15-13-18)19-8-4-2-5-9-19/h2-16H,1H3/b22-16-
InChIKeyNPMHKEMZUVOLJB-JWGURIENSA-N
XLogP5.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.40
LogP ≤ 55.21
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

2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione
CID 23267679
N-[4-[(E)-2-benzoyl-3-oxobut-1-enyl]phenyl]propanamide
CID 6374421
(E)-3-methyl-4-(4-phenylphenyl)but-3-en-2-one
CID 6040789
(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
(2E)-2-benzylidene-1-naphthalen-2-ylbutane-1,3-dione
CID 70818111
(E)-3-benzoyl-2-oxo-4-phenylbut-3-enoic acid
CID 9467692
1-phenyl-4-[(E)-1-(4-phenylphenyl)prop-1-en-2-yl]benzene
CID 101427630
(2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione
CID 6477117
(3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione
CID 102207031
(2Z)-2-benzylidene-4,4,4-trifluoro-1-phenylbutane-1,3-dione
CID 126359991
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-phenyl-2-[(4-phenylphenyl)methylidene]butane-1,3-dione?
The IUPAC name of (2Z)-1-phenyl-2-[(4-phenylphenyl)methylidene]butane-1,3-dione (CID 5388565) is (2Z)-1-phenyl-2-[(4-phenylphenyl)methylidene]butane-1,3-dione.
What is the SMILES notation for (2Z)-1-phenyl-2-[(4-phenylphenyl)methylidene]butane-1,3-dione?
The canonical SMILES for (2Z)-1-phenyl-2-[(4-phenylphenyl)methylidene]butane-1,3-dione is CC(=O)/C(=C/c1ccc(-c2ccccc2)cc1)C(=O)c1ccccc1.
What is the InChIKey of (2Z)-1-phenyl-2-[(4-phenylphenyl)methylidene]butane-1,3-dione?
The InChIKey is NPMHKEMZUVOLJB-JWGURIENSA-N. The full InChI is InChI=1S/C23H18O2/c1-17(24)22(23(25)21-10-6-3-7-11-21)16-18-12-14-20(15-13-18)19-8-4-2-5-9-19/h2-16H,1H3/b22-16-.
What are the key properties of (2Z)-1-phenyl-2-[(4-phenylphenyl)methylidene]butane-1,3-dione?
(2Z)-1-phenyl-2-[(4-phenylphenyl)methylidene]butane-1,3-dione has a molecular weight of 326.40 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-phenyl-2-[(4-phenylphenyl)methylidene]butane-1,3-dione is sourced from PubChem (CID 5388565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).