(3E)-3-benzylidene-5-(4-chlorophenyl)furan-2-one

C17H11ClO2 — CID 712307

IUPAC(3E)-3-benzylidene-5-(4-chlorophenyl)furan-2-one
SMILESO=C1OC(c2ccc(Cl)cc2)=C/C1=C\c1ccccc1
InChIInChI=1S/C17H11ClO2/c18-15-8-6-13(7-9-15)16-11-14(17(19)20-16)10-12-4-2-1-3-5-12/h1-11H/b14-10+
InChIKeyMXEGDHFMUSGPKT-GXDHUFHOSA-N
MW282.73 g/mol
LogP4.32
Rot. Bonds2

About (3E)-3-benzylidene-5-(4-chlorophenyl)furan-2-one

(3E)-3-benzylidene-5-(4-chlorophenyl)furan-2-one (PubChem CID 712307) has the molecular formula C17H11ClO2 and a molecular weight of 282.73 g/mol. Its IUPAC name is (3E)-3-benzylidene-5-(4-chlorophenyl)furan-2-one.

Molecular Properties

Compound Name(3E)-3-benzylidene-5-(4-chlorophenyl)furan-2-one
PubChem CID712307
Molecular FormulaC17H11ClO2
Molecular Weight282.73 g/mol
Exact Mass282.04
IUPAC Name(3E)-3-benzylidene-5-(4-chlorophenyl)furan-2-one
SMILESO=C1OC(c2ccc(Cl)cc2)=C/C1=C\c1ccccc1
InChIInChI=1S/C17H11ClO2/c18-15-8-6-13(7-9-15)16-11-14(17(19)20-16)10-12-4-2-1-3-5-12/h1-11H/b14-10+
InChIKeyMXEGDHFMUSGPKT-GXDHUFHOSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-Chlorobenzal)phthalide, (Z)-
CID 6538043
5,5-Dimethyl-3-oxo-1-cyclohexenyl 4-chlorobenzenecarboxylate
CID 2732003
Bis(4-chlorobenzoic) anhydride
CID 69923
Benzenemethanol, 4-chloro-, 1-acetate
CID 79407
3-(2-Chlorobenzylidene)-5-(4-isobutylphenyl)-2(3H)-furanone (3)
CID 129010584
3-(2,6-Dichlorobenzylidene)-5-(4-isobutylphenyl)-2(3H)-furanone (13)
CID 129010586
3-(2,4-Dichlorobenzylidene)-5-(4-isobutylphenyl)-2(3H)-furanone (14)
CID 129010587
9-(4-Chlorophenyl)-6,10-dioxaspiro[4.5]dec-8-en-7-one
CID 752490
(2S,3R)-2-(4-chlorophenyl)-3-methyl-2,3-dihydropyran-6-one
CID 16725269
2-[[4-(4-chlorophenyl)-5-oxo-2H-furan-3-yl]oxy]ethyl 3-chlorobenzoate
CID 71769136
2(3H)-Furanone, 3-benzylidene-5-phenyl-
CID 714692
5-(4-chlorophenyl)-2,2-dimethylfuran-3(2H)-one
CID 14492343

Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-5-(4-chlorophenyl)furan-2-one?
The IUPAC name of (3E)-3-benzylidene-5-(4-chlorophenyl)furan-2-one (CID 712307) is (3E)-3-benzylidene-5-(4-chlorophenyl)furan-2-one.
What is the SMILES notation for (3E)-3-benzylidene-5-(4-chlorophenyl)furan-2-one?
The canonical SMILES for (3E)-3-benzylidene-5-(4-chlorophenyl)furan-2-one is O=C1OC(c2ccc(Cl)cc2)=C/C1=C\c1ccccc1.
What is the InChIKey of (3E)-3-benzylidene-5-(4-chlorophenyl)furan-2-one?
The InChIKey is MXEGDHFMUSGPKT-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H11ClO2/c18-15-8-6-13(7-9-15)16-11-14(17(19)20-16)10-12-4-2-1-3-5-12/h1-11H/b14-10+.
What are the key properties of (3E)-3-benzylidene-5-(4-chlorophenyl)furan-2-one?
(3E)-3-benzylidene-5-(4-chlorophenyl)furan-2-one has a molecular weight of 282.73 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-5-(4-chlorophenyl)furan-2-one is sourced from PubChem (CID 712307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).