(3E)-3-[(2,6-dichlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one

C21H18Cl2O2 — CID 129010586

IUPAC(3E)-3-[(2,6-dichlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one
SMILESCC(C)Cc1ccc(C2=C/C(=C\c3c(Cl)cccc3Cl)C(=O)O2)cc1
InChIInChI=1S/C21H18Cl2O2/c1-13(2)10-14-6-8-15(9-7-14)20-12-16(21(24)25-20)11-17-18(22)4-3-5-19(17)23/h3-9,11-13H,10H2,1-2H3/b16-11+
InChIKeyOPCYGCQJDWJEIA-LFIBNONCSA-N
MW373.28 g/mol
LogP6.17
Rot. Bonds4

About (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one

(3E)-3-[(2,6-dichlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one (PubChem CID 129010586) has the molecular formula C21H18Cl2O2 and a molecular weight of 373.28 g/mol. Its IUPAC name is (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one.

Molecular Properties

Compound Name(3E)-3-[(2,6-dichlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one
PubChem CID129010586
Molecular FormulaC21H18Cl2O2
Molecular Weight373.28 g/mol
Exact Mass372.07
IUPAC Name(3E)-3-[(2,6-dichlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one
SMILESCC(C)Cc1ccc(C2=C/C(=C\c3c(Cl)cccc3Cl)C(=O)O2)cc1
InChIInChI=1S/C21H18Cl2O2/c1-13(2)10-14-6-8-15(9-7-14)20-12-16(21(24)25-20)11-17-18(22)4-3-5-19(17)23/h3-9,11-13H,10H2,1-2H3/b16-11+
InChIKeyOPCYGCQJDWJEIA-LFIBNONCSA-N
XLogP6.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.28
LogP ≤ 56.17
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-(2-Chlorobenzylidene)-5-(4-isobutylphenyl)-2(3H)-furanone (3)
CID 129010584
3-(2,4-Dichlorobenzylidene)-5-(4-isobutylphenyl)-2(3H)-furanone (14)
CID 129010587
3-(4-Chlorobenzylidene)-5-phenylfuran-2(3h)-one
CID 1551569
2(3H)-Furanone, 3-(4-chlorobenzylidene)-5-(4-chlorophenyl)-
CID 5372529
(3E)-3-benzylidene-5-(4-chlorophenyl)furan-2(3H)-one
CID 712307
3-[(4-Chlorophenyl)methylidene]-5-phenyl-furan-2-one
CID 1551570
(3E)-5-(4-chlorophenyl)-3-[(2-chlorophenyl)methylidene]furan-2-one
CID 44128100
(3E)-5-(4-chlorophenyl)-3-[(2,4-dichlorophenyl)methylidene]furan-2-one
CID 44128210
3-(2,6-Dichlorobenzylidene)-5-phenyl-2(3H)-furanone
CID 2277306
5-(2'-Chloro[1,1'-biphenyl]-4-yl)-5-hydroxy-3-methyl-2(5H)-furanone
CID 361926
3-[(4-Chlorophenyl)methylidene]-5-phenylfuran-2-one
CID 284643
3-[(2,4-Dichlorophenyl)methylene]-5-phenylfuran-2-one
CID 1586361

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one?
The IUPAC name of (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one (CID 129010586) is (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one.
What is the SMILES notation for (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one?
The canonical SMILES for (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one is CC(C)Cc1ccc(C2=C/C(=C\c3c(Cl)cccc3Cl)C(=O)O2)cc1.
What is the InChIKey of (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one?
The InChIKey is OPCYGCQJDWJEIA-LFIBNONCSA-N. The full InChI is InChI=1S/C21H18Cl2O2/c1-13(2)10-14-6-8-15(9-7-14)20-12-16(21(24)25-20)11-17-18(22)4-3-5-19(17)23/h3-9,11-13H,10H2,1-2H3/b16-11+.
What are the key properties of (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one?
(3E)-3-[(2,6-dichlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one has a molecular weight of 373.28 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one is sourced from PubChem (CID 129010586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).