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

C23H16FNO7S — CID 2537311

IUPAC(3Z)-6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one
SMILESCOc1ccc(Oc2ccc(/C=C3\CS(=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/b15-10+
InChIKeyANUQYKNWCAKGEU-XNTDXEJSSA-N
MW469.45 g/mol
LogP4.59
Rot. Bonds5

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

(3Z)-6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one (PubChem CID 2537311) has the molecular formula C23H16FNO7S and a molecular weight of 469.45 g/mol. Its IUPAC name is (3Z)-6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one.

Molecular Properties

Compound Name(3Z)-6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one
PubChem CID2537311
Molecular FormulaC23H16FNO7S
Molecular Weight469.45 g/mol
Exact Mass469.06
IUPAC Name(3Z)-6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one
SMILESCOc1ccc(Oc2ccc(/C=C3\CS(=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/b15-10+
InChIKeyANUQYKNWCAKGEU-XNTDXEJSSA-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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Related Compounds

(Z)-1-[2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-methylsulfinyl-3-(2-nitrophenyl)prop-2-en-1-one
CID 176423577
(Z)-3-(3-methoxy-2-nitrophenyl)-1-[2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-methylsulfinylprop-2-en-1-one
CID 176423578
(3E)-6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one
CID 2537314
4-[3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 3894396
6-Fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one
CID 4875957
4-[(E)-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 5949752
4-[(Z)-(6-fluoro-4-oxothiochromen-3-ylidene)methyl]-2-nitrophenolate
CID 8827883
[4-(4-Fluorobenzoyl)phenyl] 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetate
CID 46686187
(4-Fluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenoxy)phenyl]methanone
CID 52238173
(5-Fluoro-2-nitrophenyl) 2-methylsulfonylbenzoate
CID 60381894
(5-Fluoro-2-nitrophenyl) 2-propylsulfonylbenzoate
CID 60444733
(2Z)-2-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 126315226

Frequently Asked Questions

What is the IUPAC name of (3Z)-6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one?
The IUPAC name of (3Z)-6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one (CID 2537311) is (3Z)-6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one.
What is the SMILES notation for (3Z)-6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one?
The canonical SMILES for (3Z)-6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one is COc1ccc(Oc2ccc(/C=C3\CS(=O)(=O)c4ccc(F)cc4C3=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of (3Z)-6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one?
The InChIKey is ANUQYKNWCAKGEU-XNTDXEJSSA-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/b15-10+.
What are the key properties of (3Z)-6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one?
(3Z)-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 (3Z)-6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one is sourced from PubChem (CID 2537311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).