(2E)-2-benzylidene-1-naphthalen-2-ylbutane-1,3-dione

C21H16O2 — CID 70818111

IUPAC(2E)-2-benzylidene-1-naphthalen-2-ylbutane-1,3-dione
SMILESCC(=O)/C(=C\c1ccccc1)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H16O2/c1-15(22)20(13-16-7-3-2-4-8-16)21(23)19-12-11-17-9-5-6-10-18(17)14-19/h2-14H,1H3/b20-13+
InChIKeyZBNUILOFMLFQRG-DEDYPNTBSA-N
MW300.36 g/mol
LogP4.70
Rot. Bonds4

About (2E)-2-benzylidene-1-naphthalen-2-ylbutane-1,3-dione

(2E)-2-benzylidene-1-naphthalen-2-ylbutane-1,3-dione (PubChem CID 70818111) has the molecular formula C21H16O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (2E)-2-benzylidene-1-naphthalen-2-ylbutane-1,3-dione.

Molecular Properties

Compound Name(2E)-2-benzylidene-1-naphthalen-2-ylbutane-1,3-dione
PubChem CID70818111
Molecular FormulaC21H16O2
Molecular Weight300.36 g/mol
Exact Mass300.12
IUPAC Name(2E)-2-benzylidene-1-naphthalen-2-ylbutane-1,3-dione
SMILESCC(=O)/C(=C\c1ccccc1)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H16O2/c1-15(22)20(13-16-7-3-2-4-8-16)21(23)19-12-11-17-9-5-6-10-18(17)14-19/h2-14H,1H3/b20-13+
InChIKeyZBNUILOFMLFQRG-DEDYPNTBSA-N
XLogP4.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.70
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'}

Analyze (2E)-2-benzylidene-1-naphthalen-2-ylbutane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-naphthalen-2-yl-2-[4-(2-naphthalen-2-yl-2-oxoacetyl)phenyl]ethane-1,2-dione
CID 10939145
2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione
CID 23267679
(2Z)-1-phenyl-2-[(4-phenylphenyl)methylidene]butane-1,3-dione
CID 5388565
2-[(Z)-1-phenylbut-1-en-2-yl]naphthalene
CID 58787072
(2Z)-2-[(3-chlorophenyl)methylidene]-1-phenylbutane-1,3-dione
CID 5388570
(E)-2-methyl-1-naphthalen-2-yl-3-(4-nitrophenyl)prop-2-en-1-one
CID 46867974
N-benzyl-N-[(Z)-1-naphthalen-2-yl-2-phenylethenyl]acetamide
CID 102487066
naphthalene-2-carboxylic acid
CID 175967775
(3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione
CID 102207031
2-benzylidene-1-cyclohexylbutane-1,3-dione
CID 134963614
2-(3-methylbenzoyl)-3-phenylprop-2-enoic acid
CID 143123720
2-naphthalen-2-yl-2-oxoacetyl chloride
CID 19347531

Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidene-1-naphthalen-2-ylbutane-1,3-dione?
The IUPAC name of (2E)-2-benzylidene-1-naphthalen-2-ylbutane-1,3-dione (CID 70818111) is (2E)-2-benzylidene-1-naphthalen-2-ylbutane-1,3-dione.
What is the SMILES notation for (2E)-2-benzylidene-1-naphthalen-2-ylbutane-1,3-dione?
The canonical SMILES for (2E)-2-benzylidene-1-naphthalen-2-ylbutane-1,3-dione is CC(=O)/C(=C\c1ccccc1)C(=O)c1ccc2ccccc2c1.
What is the InChIKey of (2E)-2-benzylidene-1-naphthalen-2-ylbutane-1,3-dione?
The InChIKey is ZBNUILOFMLFQRG-DEDYPNTBSA-N. The full InChI is InChI=1S/C21H16O2/c1-15(22)20(13-16-7-3-2-4-8-16)21(23)19-12-11-17-9-5-6-10-18(17)14-19/h2-14H,1H3/b20-13+.
What are the key properties of (2E)-2-benzylidene-1-naphthalen-2-ylbutane-1,3-dione?
(2E)-2-benzylidene-1-naphthalen-2-ylbutane-1,3-dione has a molecular weight of 300.36 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-1-naphthalen-2-ylbutane-1,3-dione is sourced from PubChem (CID 70818111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).