6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one

C23H16FNO7S — CID 4875957

IUPAC6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one
SMILESCOc1ccc(Oc2ccc(C=C3CS(=O)(=O)c4ccc(F)cc4C3=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H16FNO7S/c1-31-17-4-6-18(7-5-17)32-21-8-2-14(11-20(21)25(27)28)10-15-13-33(29,30)22-9-3-16(24)12-19(22)23(15)26/h2-12H,13H2,1H3
InChIKeyANUQYKNWCAKGEU-UHFFFAOYSA-N
MW469.45 g/mol
LogP4.59
Rot. Bonds5

About 6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one

6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one (PubChem CID 4875957) has the molecular formula C23H16FNO7S and a molecular weight of 469.45 g/mol. Its IUPAC name is 6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one.

Molecular Properties

Compound Name6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one
PubChem CID4875957
Molecular FormulaC23H16FNO7S
Molecular Weight469.45 g/mol
Exact Mass469.06
IUPAC Name6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one
SMILESCOc1ccc(Oc2ccc(C=C3CS(=O)(=O)c4ccc(F)cc4C3=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H16FNO7S/c1-31-17-4-6-18(7-5-17)32-21-8-2-14(11-20(21)25(27)28)10-15-13-33(29,30)22-9-3-16(24)12-19(22)23(15)26/h2-12H,13H2,1H3
InChIKeyANUQYKNWCAKGEU-UHFFFAOYSA-N
XLogP4.59
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one?
The IUPAC name of 6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one (CID 4875957) is 6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one.
What is the SMILES notation for 6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one?
The canonical SMILES for 6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one is COc1ccc(Oc2ccc(C=C3CS(=O)(=O)c4ccc(F)cc4C3=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one?
The InChIKey is ANUQYKNWCAKGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FNO7S/c1-31-17-4-6-18(7-5-17)32-21-8-2-14(11-20(21)25(27)28)10-15-13-33(29,30)22-9-3-16(24)12-19(22)23(15)26/h2-12H,13H2,1H3.
What are the key properties of 6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one?
6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one has a molecular weight of 469.45 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one is sourced from PubChem (CID 4875957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).