[2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-phenylprop-2-enoate

C24H14Cl2O4 — CID 4729584

IUPAC[2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)Oc1ccc2c(c1)OC(=Cc1cccc(Cl)c1Cl)C2=O
InChIInChI=1S/C24H14Cl2O4/c25-19-8-4-7-16(23(19)26)13-21-24(28)18-11-10-17(14-20(18)30-21)29-22(27)12-9-15-5-2-1-3-6-15/h1-14H
InChIKeyBFFHSVGDRSDFNX-UHFFFAOYSA-N
MW437.28 g/mol
LogP6.23
Rot. Bonds4

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

[2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-phenylprop-2-enoate (PubChem CID 4729584) has the molecular formula C24H14Cl2O4 and a molecular weight of 437.28 g/mol. Its IUPAC name is [2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-phenylprop-2-enoate
PubChem CID4729584
Molecular FormulaC24H14Cl2O4
Molecular Weight437.28 g/mol
Exact Mass436.03
IUPAC Name[2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)Oc1ccc2c(c1)OC(=Cc1cccc(Cl)c1Cl)C2=O
InChIInChI=1S/C24H14Cl2O4/c25-19-8-4-7-16(23(19)26)13-21-24(28)18-11-10-17(14-20(18)30-21)29-22(27)12-9-15-5-2-1-3-6-15/h1-14H
InChIKeyBFFHSVGDRSDFNX-UHFFFAOYSA-N
XLogP6.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.28
LogP ≤ 56.23
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

[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate
CID 6198889
[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate
CID 4022187
[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate
CID 19260801
[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate
CID 3748068
[2-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 18835991
[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 5263943
[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
CID 6220361
[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 2031611
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
(2Z)-2-[(2,3-dichlorophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one
CID 6220422
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-phenylprop-2-enoate?
The IUPAC name of [2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-phenylprop-2-enoate (CID 4729584) is [2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-phenylprop-2-enoate is O=C(C=Cc1ccccc1)Oc1ccc2c(c1)OC(=Cc1cccc(Cl)c1Cl)C2=O.
What is the InChIKey of [2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-phenylprop-2-enoate?
The InChIKey is BFFHSVGDRSDFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl2O4/c25-19-8-4-7-16(23(19)26)13-21-24(28)18-11-10-17(14-20(18)30-21)29-22(27)12-9-15-5-2-1-3-6-15/h1-14H.
What are the key properties of [2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-phenylprop-2-enoate?
[2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-phenylprop-2-enoate has a molecular weight of 437.28 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 4729584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).