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

C23H15FO5 — CID 6315334

IUPAC[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2F)C3=O)cc1
InChIInChI=1S/C23H15FO5/c1-27-16-8-6-14(7-9-16)23(26)28-17-10-11-18-20(13-17)29-21(22(18)25)12-15-4-2-3-5-19(15)24/h2-13H,1H3/b21-12-
InChIKeyVQTNOOKRCKOIPI-MTJSOVHGSA-N
MW390.37 g/mol
LogP4.67
Rot. Bonds4

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

[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate (PubChem CID 6315334) has the molecular formula C23H15FO5 and a molecular weight of 390.37 g/mol. Its IUPAC name is [(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
PubChem CID6315334
Molecular FormulaC23H15FO5
Molecular Weight390.37 g/mol
Exact Mass390.09
IUPAC Name[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2F)C3=O)cc1
InChIInChI=1S/C23H15FO5/c1-27-16-8-6-14(7-9-16)23(26)28-17-10-11-18-20(13-17)29-21(22(18)25)12-15-4-2-3-5-19(15)24/h2-13H,1H3/b21-12-
InChIKeyVQTNOOKRCKOIPI-MTJSOVHGSA-N
XLogP4.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 54.67
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

[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 3601167
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 1192620
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 4252855
[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 5264316
[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate
CID 163136137
[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 6315635
[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 3317908
[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 2020626
[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
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107
[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 18836006

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate?
The IUPAC name of [(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate (CID 6315334) is [(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate.
What is the SMILES notation for [(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate?
The canonical SMILES for [(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2F)C3=O)cc1.
What is the InChIKey of [(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate?
The InChIKey is VQTNOOKRCKOIPI-MTJSOVHGSA-N. The full InChI is InChI=1S/C23H15FO5/c1-27-16-8-6-14(7-9-16)23(26)28-17-10-11-18-20(13-17)29-21(22(18)25)12-15-4-2-3-5-19(15)24/h2-13H,1H3/b21-12-.
What are the key properties of [(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate?
[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate has a molecular weight of 390.37 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate is sourced from PubChem (CID 6315334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).