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

C23H14Cl2O5 — CID 3317908

IUPAC[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(c2)OC(=Cc2c(Cl)cccc2Cl)C3=O)cc1
InChIInChI=1S/C23H14Cl2O5/c1-28-14-7-5-13(6-8-14)23(27)29-15-9-10-16-20(11-15)30-21(22(16)26)12-17-18(24)3-2-4-19(17)25/h2-12H,1H3
InChIKeyDIMKHRGTGAWQFP-UHFFFAOYSA-N
MW441.27 g/mol
LogP5.84
Rot. Bonds4

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

[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate (PubChem CID 3317908) has the molecular formula C23H14Cl2O5 and a molecular weight of 441.27 g/mol. Its IUPAC name is [2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
PubChem CID3317908
Molecular FormulaC23H14Cl2O5
Molecular Weight441.27 g/mol
Exact Mass440.02
IUPAC Name[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(c2)OC(=Cc2c(Cl)cccc2Cl)C3=O)cc1
InChIInChI=1S/C23H14Cl2O5/c1-28-14-7-5-13(6-8-14)23(27)29-15-9-10-16-20(11-15)30-21(22(16)26)12-17-18(24)3-2-4-19(17)25/h2-12H,1H3
InChIKeyDIMKHRGTGAWQFP-UHFFFAOYSA-N
XLogP5.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.27
LogP ≤ 55.84
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-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 2020626
[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 3984008
[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 5210066
[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 5264316
[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
CID 3984312
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 18835906
[(2E)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 2022306
[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 6315334
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 1192620
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4029131
[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4311561
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate
CID 18835936

Frequently Asked Questions

What is the IUPAC name of [2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate?
The IUPAC name of [2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate (CID 3317908) is [2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate.
What is the SMILES notation for [2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate?
The canonical SMILES for [2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc3c(c2)OC(=Cc2c(Cl)cccc2Cl)C3=O)cc1.
What is the InChIKey of [2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate?
The InChIKey is DIMKHRGTGAWQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2O5/c1-28-14-7-5-13(6-8-14)23(27)29-15-9-10-16-20(11-15)30-21(22(16)26)12-17-18(24)3-2-4-19(17)25/h2-12H,1H3.
What are the key properties of [2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate?
[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate has a molecular weight of 441.27 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate is sourced from PubChem (CID 3317908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).