(2E)-4,4,4-trifluoro-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-thiophen-2-ylbutane-1,3-dione

C23H13F6NO6S — CID 11613621

IUPAC(2E)-4,4,4-trifluoro-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-thiophen-2-ylbutane-1,3-dione
SMILESCOc1cc(/C=C(/C(=O)c2cccs2)C(=O)C(F)(F)F)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C23H13F6NO6S/c1-35-18-10-12(9-14(21(32)23(27,28)29)20(31)19-3-2-8-37-19)4-6-17(18)36-16-7-5-13(22(24,25)26)11-15(16)30(33)34/h2-11H,1H3/b14-9-
InChIKeyHTWAEDQAWHDYQY-ZROIWOOFSA-N
MW545.41 g/mol
LogP6.87
Rot. Bonds8

About (2E)-4,4,4-trifluoro-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-thiophen-2-ylbutane-1,3-dione

(2E)-4,4,4-trifluoro-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-thiophen-2-ylbutane-1,3-dione (PubChem CID 11613621) has the molecular formula C23H13F6NO6S and a molecular weight of 545.41 g/mol. Its IUPAC name is (2E)-4,4,4-trifluoro-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-thiophen-2-ylbutane-1,3-dione.

Molecular Properties

Compound Name(2E)-4,4,4-trifluoro-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-thiophen-2-ylbutane-1,3-dione
PubChem CID11613621
Molecular FormulaC23H13F6NO6S
Molecular Weight545.41 g/mol
Exact Mass545.04
IUPAC Name(2E)-4,4,4-trifluoro-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-thiophen-2-ylbutane-1,3-dione
SMILESCOc1cc(/C=C(/C(=O)c2cccs2)C(=O)C(F)(F)F)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C23H13F6NO6S/c1-35-18-10-12(9-14(21(32)23(27,28)29)20(31)19-3-2-8-37-19)4-6-17(18)36-16-7-5-13(22(24,25)26)11-15(16)30(33)34/h2-11H,1H3/b14-9-
InChIKeyHTWAEDQAWHDYQY-ZROIWOOFSA-N
XLogP6.87
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.41
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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 (2E)-4,4,4-trifluoro-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-thiophen-2-ylbutane-1,3-dione?
The IUPAC name of (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) is (2E)-4,4,4-trifluoro-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-thiophen-2-ylbutane-1,3-dione.
What is the SMILES notation for (2E)-4,4,4-trifluoro-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-thiophen-2-ylbutane-1,3-dione?
The canonical SMILES for (2E)-4,4,4-trifluoro-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-thiophen-2-ylbutane-1,3-dione is COc1cc(/C=C(/C(=O)c2cccs2)C(=O)C(F)(F)F)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of (2E)-4,4,4-trifluoro-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-thiophen-2-ylbutane-1,3-dione?
The InChIKey is HTWAEDQAWHDYQY-ZROIWOOFSA-N. The full InChI is InChI=1S/C23H13F6NO6S/c1-35-18-10-12(9-14(21(32)23(27,28)29)20(31)19-3-2-8-37-19)4-6-17(18)36-16-7-5-13(22(24,25)26)11-15(16)30(33)34/h2-11H,1H3/b14-9-.
What are the key properties of (2E)-4,4,4-trifluoro-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-thiophen-2-ylbutane-1,3-dione?
(2E)-4,4,4-trifluoro-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-thiophen-2-ylbutane-1,3-dione has a molecular weight of 545.41 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4,4,4-trifluoro-2-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-thiophen-2-ylbutane-1,3-dione is sourced from PubChem (CID 11613621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).