[(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate

C19H13Cl3O4 — CID 6315686

IUPAC[(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate
SMILESO=C(CCCCl)Oc1ccc2c(c1)O/C(=C\c1c(Cl)cccc1Cl)C2=O
InChIInChI=1S/C19H13Cl3O4/c20-8-2-5-18(23)25-11-6-7-12-16(9-11)26-17(19(12)24)10-13-14(21)3-1-4-15(13)22/h1,3-4,6-7,9-10H,2,5,8H2/b17-10-
InChIKeyBBURISIWLUAXLB-YVLHZVERSA-N
MW411.67 g/mol
LogP5.53
Rot. Bonds5

About [(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate

[(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate (PubChem CID 6315686) has the molecular formula C19H13Cl3O4 and a molecular weight of 411.67 g/mol. Its IUPAC name is [(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate.

Molecular Properties

Compound Name[(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate
PubChem CID6315686
Molecular FormulaC19H13Cl3O4
Molecular Weight411.67 g/mol
Exact Mass409.99
IUPAC Name[(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate
SMILESO=C(CCCCl)Oc1ccc2c(c1)O/C(=C\c1c(Cl)cccc1Cl)C2=O
InChIInChI=1S/C19H13Cl3O4/c20-8-2-5-18(23)25-11-6-7-12-16(9-11)26-17(19(12)24)10-13-14(21)3-1-4-15(13)22/h1,3-4,6-7,9-10H,2,5,8H2/b17-10-
InChIKeyBBURISIWLUAXLB-YVLHZVERSA-N
XLogP5.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate
CID 5264671
[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate
CID 5264645
[(2E)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 2022306
[2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate
CID 5264673
[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 3317908
[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate
CID 6198889
[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate
CID 2021148
[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
CID 3984312
(2Z)-2-[(2,6-dichlorophenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one
CID 6316610
[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 3984008
[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 5263943
[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
CID 2014156

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate?
The IUPAC name of [(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate (CID 6315686) is [(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate.
What is the SMILES notation for [(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate?
The canonical SMILES for [(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate is O=C(CCCCl)Oc1ccc2c(c1)O/C(=C\c1c(Cl)cccc1Cl)C2=O.
What is the InChIKey of [(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate?
The InChIKey is BBURISIWLUAXLB-YVLHZVERSA-N. The full InChI is InChI=1S/C19H13Cl3O4/c20-8-2-5-18(23)25-11-6-7-12-16(9-11)26-17(19(12)24)10-13-14(21)3-1-4-15(13)22/h1,3-4,6-7,9-10H,2,5,8H2/b17-10-.
What are the key properties of [(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate?
[(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate has a molecular weight of 411.67 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate is sourced from PubChem (CID 6315686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).