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

C23H14F3NO5S — CID 2255436

IUPAC(2Z)-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one
SMILESCOc1cc(/C=C2\Sc3ccccc3C2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C23H14F3NO5S/c1-31-19-10-13(11-21-22(28)15-4-2-3-5-20(15)33-21)6-8-18(19)32-17-9-7-14(23(24,25)26)12-16(17)27(29)30/h2-12H,1H3/b21-11-
InChIKeyRYDZJFFNFNMZPU-NHDPSOOVSA-N
MW473.43 g/mol
LogP6.74
Rot. Bonds5

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

(2Z)-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one (PubChem CID 2255436) has the molecular formula C23H14F3NO5S and a molecular weight of 473.43 g/mol. Its IUPAC name is (2Z)-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one
PubChem CID2255436
Molecular FormulaC23H14F3NO5S
Molecular Weight473.43 g/mol
Exact Mass473.05
IUPAC Name(2Z)-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one
SMILESCOc1cc(/C=C2\Sc3ccccc3C2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C23H14F3NO5S/c1-31-19-10-13(11-21-22(28)15-4-2-3-5-20(15)33-21)6-8-18(19)32-17-9-7-14(23(24,25)26)12-16(17)27(29)30/h2-12H,1H3/b21-11-
InChIKeyRYDZJFFNFNMZPU-NHDPSOOVSA-N
XLogP6.74
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.43
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one (CID 2255436) is (2Z)-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one is COc1cc(/C=C2\Sc3ccccc3C2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of (2Z)-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The InChIKey is RYDZJFFNFNMZPU-NHDPSOOVSA-N. The full InChI is InChI=1S/C23H14F3NO5S/c1-31-19-10-13(11-21-22(28)15-4-2-3-5-20(15)33-21)6-8-18(19)32-17-9-7-14(23(24,25)26)12-16(17)27(29)30/h2-12H,1H3/b21-11-.
What are the key properties of (2Z)-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one?
(2Z)-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one has a molecular weight of 473.43 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 2255436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).