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

C18H12Cl2O4 — CID 6198889

IUPAC[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate
SMILESCCC(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(Cl)c1Cl)C2=O
InChIInChI=1S/C18H12Cl2O4/c1-2-16(21)23-11-6-7-12-14(9-11)24-15(18(12)22)8-10-4-3-5-13(19)17(10)20/h3-9H,2H2,1H3/b15-8-
InChIKeyGERZRUAMLSNGLF-NVNXTCNLSA-N
MW363.20 g/mol
LogP4.93
Rot. Bonds3

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

[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate (PubChem CID 6198889) has the molecular formula C18H12Cl2O4 and a molecular weight of 363.20 g/mol. Its IUPAC name is [(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate.

Molecular Properties

Compound Name[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate
PubChem CID6198889
Molecular FormulaC18H12Cl2O4
Molecular Weight363.20 g/mol
Exact Mass362.01
IUPAC Name[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate
SMILESCCC(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(Cl)c1Cl)C2=O
InChIInChI=1S/C18H12Cl2O4/c1-2-16(21)23-11-6-7-12-14(9-11)24-15(18(12)22)8-10-4-3-5-13(19)17(10)20/h3-9H,2H2,1H3/b15-8-
InChIKeyGERZRUAMLSNGLF-NVNXTCNLSA-N
XLogP4.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl 2-[[2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 4861113
[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate
CID 19260801
[2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-phenylprop-2-enoate
CID 4729584
[(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
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,3-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 4861175
[(2Z)-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate
CID 2018369
[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 2031611
[(2E)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 2022306
ethyl 2-[[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 5266920
(2Z)-2-[(2,3-dichlorophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one
CID 6220422
[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate
CID 5264671

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate?
The IUPAC name of [(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate (CID 6198889) is [(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate.
What is the SMILES notation for [(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate?
The canonical SMILES for [(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate is CCC(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(Cl)c1Cl)C2=O.
What is the InChIKey of [(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate?
The InChIKey is GERZRUAMLSNGLF-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H12Cl2O4/c1-2-16(21)23-11-6-7-12-14(9-11)24-15(18(12)22)8-10-4-3-5-13(19)17(10)20/h3-9H,2H2,1H3/b15-8-.
What are the key properties of [(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate?
[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate has a molecular weight of 363.20 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate is sourced from PubChem (CID 6198889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).