(3Z)-3-[(2-chlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one

C21H19ClO2 — CID 46240253

IUPAC(3Z)-3-[(2-chlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one
SMILESCC(C)Cc1ccc(C2=C/C(=C/c3ccccc3Cl)C(=O)O2)cc1
InChIInChI=1S/C21H19ClO2/c1-14(2)11-15-7-9-16(10-8-15)20-13-18(21(23)24-20)12-17-5-3-4-6-19(17)22/h3-10,12-14H,11H2,1-2H3/b18-12-
InChIKeyTVBJDDOGYNSNLZ-PDGQHHTCSA-N
MW338.83 g/mol
LogP5.52
Rot. Bonds4

About (3Z)-3-[(2-chlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one

(3Z)-3-[(2-chlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one (PubChem CID 46240253) has the molecular formula C21H19ClO2 and a molecular weight of 338.83 g/mol. Its IUPAC name is (3Z)-3-[(2-chlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one.

Molecular Properties

Compound Name(3Z)-3-[(2-chlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one
PubChem CID46240253
Molecular FormulaC21H19ClO2
Molecular Weight338.83 g/mol
Exact Mass338.11
IUPAC Name(3Z)-3-[(2-chlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one
SMILESCC(C)Cc1ccc(C2=C/C(=C/c3ccccc3Cl)C(=O)O2)cc1
InChIInChI=1S/C21H19ClO2/c1-14(2)11-15-7-9-16(10-8-15)20-13-18(21(23)24-20)12-17-5-3-4-6-19(17)22/h3-10,12-14H,11H2,1-2H3/b18-12-
InChIKeyTVBJDDOGYNSNLZ-PDGQHHTCSA-N
XLogP5.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.83
LogP ≤ 55.52
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

(3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one
CID 46240339
(3Z)-3-[(2-hydroxyphenyl)methylidene]-5-phenylfuran-2-one
CID 6272528
3-[(2-bromophenyl)methylidene]-5-phenylfuran-2-one
CID 888387
(3E)-3-[(2-fluorophenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 20831470
5-(4-bromophenyl)-3-[(2-chloro-5-nitrophenyl)methylidene]furan-2-one
CID 2880421
(4Z)-4-[(2-chlorophenyl)methylidene]-2-(2-methylpropyl)-1H-imidazol-5-one
CID 136893880
(3E)-5-(4-bromophenyl)-3-[[2-[(4-fluorophenyl)methylamino]phenyl]methylidene]furan-2-one
CID 21216068
(3Z)-5-(4-methylphenyl)-3-(pyridin-2-ylmethylidene)furan-2-one
CID 5287142
(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-5-(4-ethylphenyl)furan-2-one
CID 2301109
(3E)-5-(4-methylphenyl)-3-[(3-methylthiophen-2-yl)methylidene]furan-2-one
CID 126057956
(3Z)-5-(4-propan-2-ylphenyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
CID 6034938
(3E)-3-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)furan-2-one
CID 96884905

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2-chlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one?
The IUPAC name of (3Z)-3-[(2-chlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one (CID 46240253) is (3Z)-3-[(2-chlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one.
What is the SMILES notation for (3Z)-3-[(2-chlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one?
The canonical SMILES for (3Z)-3-[(2-chlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one is CC(C)Cc1ccc(C2=C/C(=C/c3ccccc3Cl)C(=O)O2)cc1.
What is the InChIKey of (3Z)-3-[(2-chlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one?
The InChIKey is TVBJDDOGYNSNLZ-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H19ClO2/c1-14(2)11-15-7-9-16(10-8-15)20-13-18(21(23)24-20)12-17-5-3-4-6-19(17)22/h3-10,12-14H,11H2,1-2H3/b18-12-.
What are the key properties of (3Z)-3-[(2-chlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one?
(3Z)-3-[(2-chlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one has a molecular weight of 338.83 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2-chlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one is sourced from PubChem (CID 46240253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).