2-[[4-(2-fluoroethoxy)phenyl]methylidene]-5-iodo-1-benzofuran-3-one

C17H12FIO3 — CID 76523200

IUPAC2-[[4-(2-fluoroethoxy)phenyl]methylidene]-5-iodo-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccc(OCCF)cc2)Oc2ccc(I)cc21
InChIInChI=1S/C17H12FIO3/c18-7-8-21-13-4-1-11(2-5-13)9-16-17(20)14-10-12(19)3-6-15(14)22-16/h1-6,9-10H,7-8H2
InChIKeyXXSPPUBUZLSJOB-UHFFFAOYSA-N
MW410.18 g/mol
LogP4.26
Rot. Bonds4

About 2-[[4-(2-fluoroethoxy)phenyl]methylidene]-5-iodo-1-benzofuran-3-one

2-[[4-(2-fluoroethoxy)phenyl]methylidene]-5-iodo-1-benzofuran-3-one (PubChem CID 76523200) has the molecular formula C17H12FIO3 and a molecular weight of 410.18 g/mol. Its IUPAC name is 2-[[4-(2-fluoroethoxy)phenyl]methylidene]-5-iodo-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[[4-(2-fluoroethoxy)phenyl]methylidene]-5-iodo-1-benzofuran-3-one
PubChem CID76523200
Molecular FormulaC17H12FIO3
Molecular Weight410.18 g/mol
Exact Mass409.98
IUPAC Name2-[[4-(2-fluoroethoxy)phenyl]methylidene]-5-iodo-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccc(OCCF)cc2)Oc2ccc(I)cc21
InChIInChI=1S/C17H12FIO3/c18-7-8-21-13-4-1-11(2-5-13)9-16-17(20)14-10-12(19)3-6-15(14)22-16/h1-6,9-10H,7-8H2
InChIKeyXXSPPUBUZLSJOB-UHFFFAOYSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.18
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(4-aminophenyl)methylidene]-5-iodo-1-benzofuran-3-one
CID 177399745
(2Z)-5-chloro-2-[[4-(3-methylbutoxy)phenyl]methylidene]-1-benzofuran-3-one
CID 18823505
(2Z)-2-[[4-[2-(dimethylamino)ethoxy]phenyl]methylidene]-6-methoxy-1-benzofuran-3-one
CID 118734220
(2Z)-5-chloro-2-[(4-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 18823460
6-[(4-bromophenyl)methoxy]-2-[(4-bromophenyl)methylidene]-1-benzofuran-3-one
CID 4522752
2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 619835
6-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 5265733
4,6-dihydroxy-2-[(4-propoxyphenyl)methylidene]-1-benzofuran-3-one
CID 91214712
(2Z)-2-[[4-[4-methyl-2-[[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]methyl]pentoxy]phenyl]methylidene]-1-benzofuran-3-one
CID 127030629
6-phenylmethoxy-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 3974809
(2Z)-2-[(4-bromophenyl)methylidene]-5-hydroxy-1-benzofuran-3-one
CID 50905816
(2Z)-2-[(4-bromophenyl)methylidene]-5-methyl-1-benzofuran-3-one
CID 18823524

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-fluoroethoxy)phenyl]methylidene]-5-iodo-1-benzofuran-3-one?
The IUPAC name of 2-[[4-(2-fluoroethoxy)phenyl]methylidene]-5-iodo-1-benzofuran-3-one (CID 76523200) is 2-[[4-(2-fluoroethoxy)phenyl]methylidene]-5-iodo-1-benzofuran-3-one.
What is the SMILES notation for 2-[[4-(2-fluoroethoxy)phenyl]methylidene]-5-iodo-1-benzofuran-3-one?
The canonical SMILES for 2-[[4-(2-fluoroethoxy)phenyl]methylidene]-5-iodo-1-benzofuran-3-one is O=C1C(=Cc2ccc(OCCF)cc2)Oc2ccc(I)cc21.
What is the InChIKey of 2-[[4-(2-fluoroethoxy)phenyl]methylidene]-5-iodo-1-benzofuran-3-one?
The InChIKey is XXSPPUBUZLSJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FIO3/c18-7-8-21-13-4-1-11(2-5-13)9-16-17(20)14-10-12(19)3-6-15(14)22-16/h1-6,9-10H,7-8H2.
What are the key properties of 2-[[4-(2-fluoroethoxy)phenyl]methylidene]-5-iodo-1-benzofuran-3-one?
2-[[4-(2-fluoroethoxy)phenyl]methylidene]-5-iodo-1-benzofuran-3-one has a molecular weight of 410.18 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-fluoroethoxy)phenyl]methylidene]-5-iodo-1-benzofuran-3-one is sourced from PubChem (CID 76523200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).