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

C20H10Cl2O5 — CID 19260801

IUPAC[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate
SMILESO=C(Oc1ccc2c(c1)O/C(=C\c1cccc(Cl)c1Cl)C2=O)c1ccco1
InChIInChI=1S/C20H10Cl2O5/c21-14-4-1-3-11(18(14)22)9-17-19(23)13-7-6-12(10-16(13)27-17)26-20(24)15-5-2-8-25-15/h1-10H/b17-9-
InChIKeyRPQDXPUTYRWGOM-MFOYZWKCSA-N
MW401.20 g/mol
LogP5.42
Rot. Bonds3

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

[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate (PubChem CID 19260801) has the molecular formula C20H10Cl2O5 and a molecular weight of 401.20 g/mol. Its IUPAC name is [(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate
PubChem CID19260801
Molecular FormulaC20H10Cl2O5
Molecular Weight401.20 g/mol
Exact Mass399.99
IUPAC Name[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate
SMILESO=C(Oc1ccc2c(c1)O/C(=C\c1cccc(Cl)c1Cl)C2=O)c1ccco1
InChIInChI=1S/C20H10Cl2O5/c21-14-4-1-3-11(18(14)22)9-17-19(23)13-7-6-12(10-16(13)27-17)26-20(24)15-5-2-8-25-15/h1-10H/b17-9-
InChIKeyRPQDXPUTYRWGOM-MFOYZWKCSA-N
XLogP5.42
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.20
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate
CID 6198889
[2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-phenylprop-2-enoate
CID 4729584
3-[[6-(furan-2-carbonyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide
CID 163125914
[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate
CID 940608
[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
CID 6220361
[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 5263943
ethyl 2-[[2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 4861113
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,3-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 4861175
[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 2031611
4-[[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
CID 163163647
[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
CID 3984312
(2Z)-2-[(2,3-dichlorophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one
CID 6220422

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate?
The IUPAC name of [(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate (CID 19260801) is [(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate.
What is the SMILES notation for [(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate?
The canonical SMILES for [(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate is O=C(Oc1ccc2c(c1)O/C(=C\c1cccc(Cl)c1Cl)C2=O)c1ccco1.
What is the InChIKey of [(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate?
The InChIKey is RPQDXPUTYRWGOM-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H10Cl2O5/c21-14-4-1-3-11(18(14)22)9-17-19(23)13-7-6-12(10-16(13)27-17)26-20(24)15-5-2-8-25-15/h1-10H/b17-9-.
What are the key properties of [(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate?
[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate has a molecular weight of 401.20 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate is sourced from PubChem (CID 19260801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).