(2Z)-2-benzylidene-5-(4-fluorophenyl)-6-methoxy-1-benzofuran-3-one

C22H15FO3 — CID 86342289

IUPAC(2Z)-2-benzylidene-5-(4-fluorophenyl)-6-methoxy-1-benzofuran-3-one
SMILESCOc1cc2c(cc1-c1ccc(F)cc1)C(=O)/C(=C/c1ccccc1)O2
InChIInChI=1S/C22H15FO3/c1-25-19-13-20-18(12-17(19)15-7-9-16(23)10-8-15)22(24)21(26-20)11-14-5-3-2-4-6-14/h2-13H,1H3/b21-11-
InChIKeyRDTPQSDGDHJUCN-NHDPSOOVSA-N
MW346.36 g/mol
LogP5.12
Rot. Bonds3

About (2Z)-2-benzylidene-5-(4-fluorophenyl)-6-methoxy-1-benzofuran-3-one

(2Z)-2-benzylidene-5-(4-fluorophenyl)-6-methoxy-1-benzofuran-3-one (PubChem CID 86342289) has the molecular formula C22H15FO3 and a molecular weight of 346.36 g/mol. Its IUPAC name is (2Z)-2-benzylidene-5-(4-fluorophenyl)-6-methoxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-benzylidene-5-(4-fluorophenyl)-6-methoxy-1-benzofuran-3-one
PubChem CID86342289
Molecular FormulaC22H15FO3
Molecular Weight346.36 g/mol
Exact Mass346.10
IUPAC Name(2Z)-2-benzylidene-5-(4-fluorophenyl)-6-methoxy-1-benzofuran-3-one
SMILESCOc1cc2c(cc1-c1ccc(F)cc1)C(=O)/C(=C/c1ccccc1)O2
InChIInChI=1S/C22H15FO3/c1-25-19-13-20-18(12-17(19)15-7-9-16(23)10-8-15)22(24)21(26-20)11-14-5-3-2-4-6-14/h2-13H,1H3/b21-11-
InChIKeyRDTPQSDGDHJUCN-NHDPSOOVSA-N
XLogP5.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.36
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3-one
CID 642380
2-benzylidene-6-hydroxy-5-(4-methylphenyl)-1-benzofuran-3-one
CID 141411814
[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methoxybenzoate
CID 2015493
(2Z)-6-[(4-fluorophenyl)methoxy]-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 6520363
[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 3940999
2-benzylidene-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266201
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 1192620
2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 619835
(2Z)-5,6-dimethyl-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 18823789
(2Z)-5-chloro-2-[(4-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 18823460
6-[2-(4-fluorophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5266200
[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzenesulfonate
CID 2027424

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-5-(4-fluorophenyl)-6-methoxy-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-benzylidene-5-(4-fluorophenyl)-6-methoxy-1-benzofuran-3-one (CID 86342289) is (2Z)-2-benzylidene-5-(4-fluorophenyl)-6-methoxy-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-benzylidene-5-(4-fluorophenyl)-6-methoxy-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-benzylidene-5-(4-fluorophenyl)-6-methoxy-1-benzofuran-3-one is COc1cc2c(cc1-c1ccc(F)cc1)C(=O)/C(=C/c1ccccc1)O2.
What is the InChIKey of (2Z)-2-benzylidene-5-(4-fluorophenyl)-6-methoxy-1-benzofuran-3-one?
The InChIKey is RDTPQSDGDHJUCN-NHDPSOOVSA-N. The full InChI is InChI=1S/C22H15FO3/c1-25-19-13-20-18(12-17(19)15-7-9-16(23)10-8-15)22(24)21(26-20)11-14-5-3-2-4-6-14/h2-13H,1H3/b21-11-.
What are the key properties of (2Z)-2-benzylidene-5-(4-fluorophenyl)-6-methoxy-1-benzofuran-3-one?
(2Z)-2-benzylidene-5-(4-fluorophenyl)-6-methoxy-1-benzofuran-3-one has a molecular weight of 346.36 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-5-(4-fluorophenyl)-6-methoxy-1-benzofuran-3-one is sourced from PubChem (CID 86342289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).