[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate

C23H15ClO5 — CID 2020626

IUPAC[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(Cl)c2)C3=O)cc1
InChIInChI=1S/C23H15ClO5/c1-27-17-7-5-15(6-8-17)23(26)28-18-9-10-19-20(13-18)29-21(22(19)25)12-14-3-2-4-16(24)11-14/h2-13H,1H3/b21-12-
InChIKeyGWKGMCDNAHCNEF-MTJSOVHGSA-N
MW406.82 g/mol
LogP5.18
Rot. Bonds4

About [(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate

[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate (PubChem CID 2020626) has the molecular formula C23H15ClO5 and a molecular weight of 406.82 g/mol. Its IUPAC name is [(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
PubChem CID2020626
Molecular FormulaC23H15ClO5
Molecular Weight406.82 g/mol
Exact Mass406.06
IUPAC Name[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(Cl)c2)C3=O)cc1
InChIInChI=1S/C23H15ClO5/c1-27-17-7-5-15(6-8-17)23(26)28-18-9-10-19-20(13-18)29-21(22(19)25)12-14-3-2-4-16(24)11-14/h2-13H,1H3/b21-12-
InChIKeyGWKGMCDNAHCNEF-MTJSOVHGSA-N
XLogP5.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.82
LogP ≤ 55.18
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

[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 18835906
[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 2024380
[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 5264316
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 19260808
[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 3317908
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate
CID 18835936
[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4311561
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4029131
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 1192620
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
CID 19260816
[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 4551297
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate?
The IUPAC name of [(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate (CID 2020626) is [(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate.
What is the SMILES notation for [(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate?
The canonical SMILES for [(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(Cl)c2)C3=O)cc1.
What is the InChIKey of [(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate?
The InChIKey is GWKGMCDNAHCNEF-MTJSOVHGSA-N. The full InChI is InChI=1S/C23H15ClO5/c1-27-17-7-5-15(6-8-17)23(26)28-18-9-10-19-20(13-18)29-21(22(19)25)12-14-3-2-4-16(24)11-14/h2-13H,1H3/b21-12-.
What are the key properties of [(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate?
[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate has a molecular weight of 406.82 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate is sourced from PubChem (CID 2020626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).