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

C23H15ClO5 — CID 5264316

IUPAC[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(c2)OC(=Cc2ccc(Cl)cc2)C3=O)cc1
InChIInChI=1S/C23H15ClO5/c1-27-17-8-4-15(5-9-17)23(26)28-18-10-11-19-20(13-18)29-21(22(19)25)12-14-2-6-16(24)7-3-14/h2-13H,1H3
InChIKeyDZPRNFJHTJMAJX-UHFFFAOYSA-N
MW406.82 g/mol
LogP5.18
Rot. Bonds4

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

[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate (PubChem CID 5264316) has the molecular formula C23H15ClO5 and a molecular weight of 406.82 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
PubChem CID5264316
Molecular FormulaC23H15ClO5
Molecular Weight406.82 g/mol
Exact Mass406.06
IUPAC Name[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(c2)OC(=Cc2ccc(Cl)cc2)C3=O)cc1
InChIInChI=1S/C23H15ClO5/c1-27-17-8-4-15(5-9-17)23(26)28-18-10-11-19-20(13-18)29-21(22(19)25)12-14-2-6-16(24)7-3-14/h2-13H,1H3
InChIKeyDZPRNFJHTJMAJX-UHFFFAOYSA-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
[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 2020626
[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-chlorobenzoate
CID 5264330
[(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 2022079
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 1192620
[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] pyridine-4-carboxylate
CID 1192625
[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
[(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
[2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 5234792
[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 6315334

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate?
The IUPAC name of [2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate (CID 5264316) is [2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc3c(c2)OC(=Cc2ccc(Cl)cc2)C3=O)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate?
The InChIKey is DZPRNFJHTJMAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClO5/c1-27-17-8-4-15(5-9-17)23(26)28-18-10-11-19-20(13-18)29-21(22(19)25)12-14-2-6-16(24)7-3-14/h2-13H,1H3.
What are the key properties of [2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate?
[2-[(4-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 [2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate is sourced from PubChem (CID 5264316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).