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

C22H15ClO3 — CID 96884905

IUPAC(3E)-3-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)furan-2-one
SMILESCc1ccc(C2=C/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)C(=O)O2)cc1
InChIInChI=1S/C22H15ClO3/c1-14-2-4-16(5-3-14)21-13-17(22(24)26-21)12-19-10-11-20(25-19)15-6-8-18(23)9-7-15/h2-13H,1H3/b17-12+
InChIKeyJVFMKVVSQBZKCA-SFQUDFHCSA-N
MW362.81 g/mol
LogP5.89
Rot. Bonds3

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

(3E)-3-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)furan-2-one (PubChem CID 96884905) has the molecular formula C22H15ClO3 and a molecular weight of 362.81 g/mol. Its IUPAC name is (3E)-3-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)furan-2-one.

Molecular Properties

Compound Name(3E)-3-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)furan-2-one
PubChem CID96884905
Molecular FormulaC22H15ClO3
Molecular Weight362.81 g/mol
Exact Mass362.07
IUPAC Name(3E)-3-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)furan-2-one
SMILESCc1ccc(C2=C/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)C(=O)O2)cc1
InChIInChI=1S/C22H15ClO3/c1-14-2-4-16(5-3-14)21-13-17(22(24)26-21)12-19-10-11-20(25-19)15-6-8-18(23)9-7-15/h2-13H,1H3/b17-12+
InChIKeyJVFMKVVSQBZKCA-SFQUDFHCSA-N
XLogP5.89
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.81
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-5-methyl-3-[[5-(4-methylphenyl)furan-2-yl]methylidene]furan-2-one
CID 689410
(3E)-5-(4-methoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one
CID 750908
5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
CID 1352038
(3Z)-3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 5497543
(3E)-5-(4-bromophenyl)-3-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]furan-2-one
CID 2261689
(3Z)-5-(4-bromophenyl)-3-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]furan-2-one
CID 2261688
(3Z)-5-(4-methylphenyl)-3-(pyridin-2-ylmethylidene)furan-2-one
CID 5287142
(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6262054
3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-butylfuran-2-one
CID 134811668
(3E)-5-(4-methylphenyl)-3-[(3-methylthiophen-2-yl)methylidene]furan-2-one
CID 126057956
[4-[(Z)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 877505
(3Z)-5-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]furan-2-one
CID 177426149

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)furan-2-one?
The IUPAC name of (3E)-3-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)furan-2-one (CID 96884905) is (3E)-3-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)furan-2-one.
What is the SMILES notation for (3E)-3-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)furan-2-one?
The canonical SMILES for (3E)-3-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)furan-2-one is Cc1ccc(C2=C/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)C(=O)O2)cc1.
What is the InChIKey of (3E)-3-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)furan-2-one?
The InChIKey is JVFMKVVSQBZKCA-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H15ClO3/c1-14-2-4-16(5-3-14)21-13-17(22(24)26-21)12-19-10-11-20(25-19)15-6-8-18(23)9-7-15/h2-13H,1H3/b17-12+.
What are the key properties of (3E)-3-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)furan-2-one?
(3E)-3-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)furan-2-one has a molecular weight of 362.81 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)furan-2-one is sourced from PubChem (CID 96884905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).