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

C18H10F3NO4 — CID 170562055

IUPAC(3Z)-3-[[2-ethenyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one
SMILESC=Cc1cc(C(F)(F)F)ccc1/C=C1\OC(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H10F3NO4/c1-2-10-7-12(18(19,20)21)4-3-11(10)8-16-14-6-5-13(22(24)25)9-15(14)17(23)26-16/h2-9H,1H2/b16-8-
InChIKeyLYGROHSHYUCXPW-PXNMLYILSA-N
MW361.28 g/mol
LogP4.93
Rot. Bonds3

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

(3Z)-3-[[2-ethenyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one (PubChem CID 170562055) has the molecular formula C18H10F3NO4 and a molecular weight of 361.28 g/mol. Its IUPAC name is (3Z)-3-[[2-ethenyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3Z)-3-[[2-ethenyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one
PubChem CID170562055
Molecular FormulaC18H10F3NO4
Molecular Weight361.28 g/mol
Exact Mass361.06
IUPAC Name(3Z)-3-[[2-ethenyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one
SMILESC=Cc1cc(C(F)(F)F)ccc1/C=C1\OC(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H10F3NO4/c1-2-10-7-12(18(19,20)21)4-3-11(10)8-16-14-6-5-13(22(24)25)9-15(14)17(23)26-16/h2-9H,1H2/b16-8-
InChIKeyLYGROHSHYUCXPW-PXNMLYILSA-N
XLogP4.93
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 54.93
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-ethenyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one?
The IUPAC name of (3Z)-3-[[2-ethenyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one (CID 170562055) is (3Z)-3-[[2-ethenyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one.
What is the SMILES notation for (3Z)-3-[[2-ethenyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one?
The canonical SMILES for (3Z)-3-[[2-ethenyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one is C=Cc1cc(C(F)(F)F)ccc1/C=C1\OC(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (3Z)-3-[[2-ethenyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one?
The InChIKey is LYGROHSHYUCXPW-PXNMLYILSA-N. The full InChI is InChI=1S/C18H10F3NO4/c1-2-10-7-12(18(19,20)21)4-3-11(10)8-16-14-6-5-13(22(24)25)9-15(14)17(23)26-16/h2-9H,1H2/b16-8-.
What are the key properties of (3Z)-3-[[2-ethenyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one?
(3Z)-3-[[2-ethenyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one has a molecular weight of 361.28 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[2-ethenyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one is sourced from PubChem (CID 170562055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).