(2Z)-2-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one

C22H12F3NO4S — CID 126315226

IUPAC(2Z)-2-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)Sc2ccccc21
InChIInChI=1S/C22H12F3NO4S/c23-22(24,25)14-8-9-18(17(12-14)26(28)29)30-15-5-3-4-13(10-15)11-20-21(27)16-6-1-2-7-19(16)31-20/h1-12H/b20-11-
InChIKeyAVSAOPXFTBZVTM-JAIQZWGSSA-N
MW443.40 g/mol
LogP6.74
Rot. Bonds4

About (2Z)-2-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one

(2Z)-2-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one (PubChem CID 126315226) has the molecular formula C22H12F3NO4S and a molecular weight of 443.40 g/mol. Its IUPAC name is (2Z)-2-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one
PubChem CID126315226
Molecular FormulaC22H12F3NO4S
Molecular Weight443.40 g/mol
Exact Mass443.04
IUPAC Name(2Z)-2-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)Sc2ccccc21
InChIInChI=1S/C22H12F3NO4S/c23-22(24,25)14-8-9-18(17(12-14)26(28)29)30-15-5-3-4-13(10-15)11-20-21(27)16-6-1-2-7-19(16)31-20/h1-12H/b20-11-
InChIKeyAVSAOPXFTBZVTM-JAIQZWGSSA-N
XLogP6.74
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.40
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2Z)-2-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-Nitro-4-(trifluoromethyl)phenoxy]phenyl] 1-benzothiophene-2-carboxylate
CID 2798848
(2Z)-2-[(3-Iodo-4-methoxy-5-nitrophenyl)methylidene]-2,3-dihydro-1-benzothiophen-3-one
CID 46502722
2-{3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzylidene}-1-benzothiophen-3(2H)-one
CID 2255436
(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one
CID 6218227
(2E)-4,4,4-trifluoro-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-thiophen-2-ylbutane-1,3-dione
CID 11613621
2-[[4-[2-Nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]indene-1,3-dione
CID 69630708
3-Nitro-4-({4-[(trifluoromethyl)sulfanyl]phenyl}methoxy)benzaldehyde
CID 71420768
4,4,4-Trifluoro-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-thiophen-2-ylbutane-1,3-dione
CID 73029632
(2Z)-4,4,4-trifluoro-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-thiophen-2-ylbutane-1,3-dione
CID 87923667
4-[5-[(2,4-Difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]benzaldehyde
CID 155462578
2-(3-Methoxy-2-nitrophenyl)thiochromen-4-one
CID 154714846
(Z)-3-(3-methoxy-2-nitrophenyl)-1-[2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-methylsulfinylprop-2-en-1-one
CID 176423578

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one (CID 126315226) is (2Z)-2-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one is O=C1/C(=C/c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)Sc2ccccc21.
What is the InChIKey of (2Z)-2-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The InChIKey is AVSAOPXFTBZVTM-JAIQZWGSSA-N. The full InChI is InChI=1S/C22H12F3NO4S/c23-22(24,25)14-8-9-18(17(12-14)26(28)29)30-15-5-3-4-13(10-15)11-20-21(27)16-6-1-2-7-19(16)31-20/h1-12H/b20-11-.
What are the key properties of (2Z)-2-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one?
(2Z)-2-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one has a molecular weight of 443.40 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 126315226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).