2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diphenylpropane-1,3-dione

C26H16Cl2O3 — CID 3345300

IUPAC2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diphenylpropane-1,3-dione
SMILESO=C(C(=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H16Cl2O3/c27-22-13-11-19(15-23(22)28)24-14-12-20(31-24)16-21(25(29)17-7-3-1-4-8-17)26(30)18-9-5-2-6-10-18/h1-16H
InChIKeyBBJQEWAEAYYKTJ-UHFFFAOYSA-N
MW447.32 g/mol
LogP7.40
Rot. Bonds6

About 2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diphenylpropane-1,3-dione

2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diphenylpropane-1,3-dione (PubChem CID 3345300) has the molecular formula C26H16Cl2O3 and a molecular weight of 447.32 g/mol. Its IUPAC name is 2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diphenylpropane-1,3-dione
PubChem CID3345300
Molecular FormulaC26H16Cl2O3
Molecular Weight447.32 g/mol
Exact Mass446.05
IUPAC Name2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diphenylpropane-1,3-dione
SMILESO=C(C(=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H16Cl2O3/c27-22-13-11-19(15-23(22)28)24-14-12-20(31-24)16-21(25(29)17-7-3-1-4-8-17)26(30)18-9-5-2-6-10-18/h1-16H
InChIKeyBBJQEWAEAYYKTJ-UHFFFAOYSA-N
XLogP7.40
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.32
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-[5-(4-chlorophenyl)furan-2-yl]-2-methyl-1-phenylprop-2-en-1-one
CID 3992867
(E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]prop-1-en-2-amine
CID 70655963
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800300
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile;hydrate
CID 51057512
2-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]isoindole-1,3-dione
CID 5437075
(NZ)-N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydroxylamine
CID 5343283
3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964036
2-(1,3-benzoxazol-2-yl)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-1-(4-propoxyphenyl)prop-2-en-1-one
CID 3500276
2-chloro-5-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 3354345
1-[5-(3,4-dichlorophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one
CID 1106180
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-methylsulfonylprop-2-enenitrile
CID 8828437
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126374267

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diphenylpropane-1,3-dione (CID 3345300) is 2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diphenylpropane-1,3-dione is O=C(C(=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diphenylpropane-1,3-dione?
The InChIKey is BBJQEWAEAYYKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2O3/c27-22-13-11-19(15-23(22)28)24-14-12-20(31-24)16-21(25(29)17-7-3-1-4-8-17)26(30)18-9-5-2-6-10-18/h1-16H.
What are the key properties of 2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diphenylpropane-1,3-dione?
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diphenylpropane-1,3-dione has a molecular weight of 447.32 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 3345300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).