(3Z)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one

C17H10F3NO4 — CID 170562042

IUPAC(3Z)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one
SMILESCc1cc(C(F)(F)F)ccc1/C=C1\OC(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H10F3NO4/c1-9-6-11(17(18,19)20)3-2-10(9)7-15-13-5-4-12(21(23)24)8-14(13)16(22)25-15/h2-8H,1H3/b15-7-
InChIKeySSWFUZMZNHULTA-CHHVJCJISA-N
MW349.26 g/mol
LogP4.59
Rot. Bonds2

About (3Z)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one

(3Z)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one (PubChem CID 170562042) has the molecular formula C17H10F3NO4 and a molecular weight of 349.26 g/mol. Its IUPAC name is (3Z)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3Z)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one
PubChem CID170562042
Molecular FormulaC17H10F3NO4
Molecular Weight349.26 g/mol
Exact Mass349.06
IUPAC Name(3Z)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one
SMILESCc1cc(C(F)(F)F)ccc1/C=C1\OC(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H10F3NO4/c1-9-6-11(17(18,19)20)3-2-10(9)7-15-13-5-4-12(21(23)24)8-14(13)16(22)25-15/h2-8H,1H3/b15-7-
InChIKeySSWFUZMZNHULTA-CHHVJCJISA-N
XLogP4.59
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one?
The IUPAC name of (3Z)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one (CID 170562042) is (3Z)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one.
What is the SMILES notation for (3Z)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one?
The canonical SMILES for (3Z)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one is Cc1cc(C(F)(F)F)ccc1/C=C1\OC(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (3Z)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one?
The InChIKey is SSWFUZMZNHULTA-CHHVJCJISA-N. The full InChI is InChI=1S/C17H10F3NO4/c1-9-6-11(17(18,19)20)3-2-10(9)7-15-13-5-4-12(21(23)24)8-14(13)16(22)25-15/h2-8H,1H3/b15-7-.
What are the key properties of (3Z)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one?
(3Z)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one has a molecular weight of 349.26 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one is sourced from PubChem (CID 170562042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).