(2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-(4-methylphenyl)furan-3-one

C19H13ClO3 — CID 5468711

IUPAC(2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-(4-methylphenyl)furan-3-one
SMILESCc1ccc(C2=CC(=O)/C(=C\C(=O)c3ccc(Cl)cc3)O2)cc1
InChIInChI=1S/C19H13ClO3/c1-12-2-4-14(5-3-12)18-11-17(22)19(23-18)10-16(21)13-6-8-15(20)9-7-13/h2-11H,1H3/b19-10+
InChIKeyVDQUATUUGBDUCI-VXLYETTFSA-N
MW324.76 g/mol
LogP4.36
Rot. Bonds3

About (2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-(4-methylphenyl)furan-3-one

(2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-(4-methylphenyl)furan-3-one (PubChem CID 5468711) has the molecular formula C19H13ClO3 and a molecular weight of 324.76 g/mol. Its IUPAC name is (2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-(4-methylphenyl)furan-3-one.

Molecular Properties

Compound Name(2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-(4-methylphenyl)furan-3-one
PubChem CID5468711
Molecular FormulaC19H13ClO3
Molecular Weight324.76 g/mol
Exact Mass324.06
IUPAC Name(2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-(4-methylphenyl)furan-3-one
SMILESCc1ccc(C2=CC(=O)/C(=C\C(=O)c3ccc(Cl)cc3)O2)cc1
InChIInChI=1S/C19H13ClO3/c1-12-2-4-14(5-3-12)18-11-17(22)19(23-18)10-16(21)13-6-8-15(20)9-7-13/h2-11H,1H3/b19-10+
InChIKeyVDQUATUUGBDUCI-VXLYETTFSA-N
XLogP4.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_M(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5,5-Dimethyl-3-oxo-1-cyclohexenyl 4-chlorobenzenecarboxylate
CID 2732003
2-(4-chlorophenyl)-2-oxoethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
CID 739576
3-(4-Chlorophenyl)isocoumarin
CID 13282114
Methyl 4'-chloro(1,1'-biphenyl)-4-carboxylate
CID 737630
(2-Oxo-1,2-diphenylethyl) 4-chlorobenzoate
CID 3602063
(3Z)-3-[(4-chlorophenyl)methylene]-5-methyl-isobenzofuran-1-one
CID 15959077
2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl 4-chlorobenzoate
CID 71770778
[3-(4-Chlorophenyl)oxiran-2-yl](phenyl)methanone
CID 248779
Benzoic acid, 4-chloro-, 2-oxo-2-phenylethyl ester
CID 254797
5-(4-Chloro-phenyl)-2-[2-(4-chloro-phenyl)-2-oxo-ethyl]-2-hydroxy-furan-3-one
CID 2783987
3(2H)-Furanone, 5-(4-chlorophenyl)-2-(2-(4-chlorophenyl)-2-oxoethylidene)-
CID 2274407
4-[2-(4-Chlorophenyl)-2-oxoethoxy]-3-methylnaphthalene-1,2-dione
CID 53376459

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-(4-methylphenyl)furan-3-one?
The IUPAC name of (2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-(4-methylphenyl)furan-3-one (CID 5468711) is (2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-(4-methylphenyl)furan-3-one.
What is the SMILES notation for (2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-(4-methylphenyl)furan-3-one?
The canonical SMILES for (2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-(4-methylphenyl)furan-3-one is Cc1ccc(C2=CC(=O)/C(=C\C(=O)c3ccc(Cl)cc3)O2)cc1.
What is the InChIKey of (2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-(4-methylphenyl)furan-3-one?
The InChIKey is VDQUATUUGBDUCI-VXLYETTFSA-N. The full InChI is InChI=1S/C19H13ClO3/c1-12-2-4-14(5-3-12)18-11-17(22)19(23-18)10-16(21)13-6-8-15(20)9-7-13/h2-11H,1H3/b19-10+.
What are the key properties of (2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-(4-methylphenyl)furan-3-one?
(2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-(4-methylphenyl)furan-3-one has a molecular weight of 324.76 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-(4-methylphenyl)furan-3-one is sourced from PubChem (CID 5468711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).