(7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one

C18H11F3O4 — CID 60602407

IUPAC(7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one
SMILESO=C1/C(=C/c2ccc(C(F)(F)F)cc2)COc2cc3c(cc21)OCO3
InChIInChI=1S/C18H11F3O4/c19-18(20,21)12-3-1-10(2-4-12)5-11-8-23-14-7-16-15(24-9-25-16)6-13(14)17(11)22/h1-7H,8-9H2/b11-5+
InChIKeyGBNIBZNXYDHQSA-VZUCSPMQSA-N
MW348.28 g/mol
LogP4.09
Rot. Bonds1

About (7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one

(7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one (PubChem CID 60602407) has the molecular formula C18H11F3O4 and a molecular weight of 348.28 g/mol. Its IUPAC name is (7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one.

Molecular Properties

Compound Name(7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one
PubChem CID60602407
Molecular FormulaC18H11F3O4
Molecular Weight348.28 g/mol
Exact Mass348.06
IUPAC Name(7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one
SMILESO=C1/C(=C/c2ccc(C(F)(F)F)cc2)COc2cc3c(cc21)OCO3
InChIInChI=1S/C18H11F3O4/c19-18(20,21)12-3-1-10(2-4-12)5-11-8-23-14-7-16-15(24-9-25-16)6-13(14)17(11)22/h1-7H,8-9H2/b11-5+
InChIKeyGBNIBZNXYDHQSA-VZUCSPMQSA-N
XLogP4.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one?
The IUPAC name of (7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one (CID 60602407) is (7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one.
What is the SMILES notation for (7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one?
The canonical SMILES for (7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one is O=C1/C(=C/c2ccc(C(F)(F)F)cc2)COc2cc3c(cc21)OCO3.
What is the InChIKey of (7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one?
The InChIKey is GBNIBZNXYDHQSA-VZUCSPMQSA-N. The full InChI is InChI=1S/C18H11F3O4/c19-18(20,21)12-3-1-10(2-4-12)5-11-8-23-14-7-16-15(24-9-25-16)6-13(14)17(11)22/h1-7H,8-9H2/b11-5+.
What are the key properties of (7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one?
(7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one has a molecular weight of 348.28 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one is sourced from PubChem (CID 60602407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).