(3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-benzofuran-1-one

C16H10Cl2O2 — CID 15959078

IUPAC(3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-benzofuran-1-one
SMILESCc1ccc2c(c1)/C(=C/c1ccc(Cl)cc1Cl)OC2=O
InChIInChI=1S/C16H10Cl2O2/c1-9-2-5-12-13(6-9)15(20-16(12)19)7-10-3-4-11(17)8-14(10)18/h2-8H,1H3/b15-7-
InChIKeyZPQSKSFSBCQKJN-CHHVJCJISA-N
MW305.16 g/mol
LogP4.97
Rot. Bonds1

About (3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-benzofuran-1-one

(3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-benzofuran-1-one (PubChem CID 15959078) has the molecular formula C16H10Cl2O2 and a molecular weight of 305.16 g/mol. Its IUPAC name is (3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-benzofuran-1-one.

Molecular Properties

Compound Name(3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-benzofuran-1-one
PubChem CID15959078
Molecular FormulaC16H10Cl2O2
Molecular Weight305.16 g/mol
Exact Mass304.01
IUPAC Name(3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-benzofuran-1-one
SMILESCc1ccc2c(c1)/C(=C/c1ccc(Cl)cc1Cl)OC2=O
InChIInChI=1S/C16H10Cl2O2/c1-9-2-5-12-13(6-9)15(20-16(12)19)7-10-3-4-11(17)8-14(10)18/h2-8H,1H3/b15-7-
InChIKeyZPQSKSFSBCQKJN-CHHVJCJISA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(4-Chlorobenzal)phthalide, (Z)-
CID 6538043
3-(2-(4-Chlorophenyl)-2-oxoethyl)-1(3H)-isobenzofuranone
CID 2731440
3-(2,4-Dichlorobenzylidene)-5-(4-isobutylphenyl)-2(3H)-furanone (14)
CID 129010587
methyl 4-[(E)-2-(3-chlorophenyl)ethenyl]-3-methylbenzoate
CID 44570943
(3Z)-3-benzylidene-5,7-dimethyl-2-benzofuran-1-one
CID 72189524
(Z)-3-(2,4-dichlorobenzylidene)isobenzofuran-1(3H)-one
CID 1480450
1,1'-Biphenyl-4-carboxylic acid, 2'-chloro-, 1-methylethyl ester
CID 3068857
(3Z)-3-[(4-chlorophenyl)methylene]-5-methyl-isobenzofuran-1-one
CID 15959077
5-Chloro-6-methyl-3-methylidene-2-benzofuran-1-one
CID 72189523
3-[(2-Chlorophenyl)methylene]isobenzofuran-1-one
CID 677837
3-(3,4-dichlorobenzylidene)-2-benzofuran-1(3H)-one
CID 901761
5-Chloro-3-(1-chloroethyl)-3-(4-fluorophenyl)isobenzofuran-1-one
CID 129902337

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-benzofuran-1-one?
The IUPAC name of (3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-benzofuran-1-one (CID 15959078) is (3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-benzofuran-1-one.
What is the SMILES notation for (3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-benzofuran-1-one?
The canonical SMILES for (3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-benzofuran-1-one is Cc1ccc2c(c1)/C(=C/c1ccc(Cl)cc1Cl)OC2=O.
What is the InChIKey of (3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-benzofuran-1-one?
The InChIKey is ZPQSKSFSBCQKJN-CHHVJCJISA-N. The full InChI is InChI=1S/C16H10Cl2O2/c1-9-2-5-12-13(6-9)15(20-16(12)19)7-10-3-4-11(17)8-14(10)18/h2-8H,1H3/b15-7-.
What are the key properties of (3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-benzofuran-1-one?
(3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-benzofuran-1-one has a molecular weight of 305.16 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-benzofuran-1-one is sourced from PubChem (CID 15959078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).