7-methyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isochromen-6-ium perchlorate

C20H14ClF3O7 — CID 15379950

IUPAC7-methyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isochromen-6-ium perchlorate
SMILESCc1cc2cc3c(cc2c(/C=C/c2ccc(C(F)(F)F)cc2)[o+]1)OCO3.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H14F3O3.ClHO4/c1-12-8-14-9-18-19(25-11-24-18)10-16(14)17(26-12)7-4-13-2-5-15(6-3-13)20(21,22)23;2-1(3,4)5/h2-10H,11H2,1H3;(H,2,3,4,5)/q+1;/p-1/b7-4+;
InChIKeyXIDWPMWERJYPDZ-KQGICBIGSA-M
MW458.77 g/mol
LogP1.18
Rot. Bonds2

About 7-methyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isochromen-6-ium perchlorate

7-methyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isochromen-6-ium perchlorate (PubChem CID 15379950) has the molecular formula C20H14ClF3O7 and a molecular weight of 458.77 g/mol. Its IUPAC name is 7-methyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isochromen-6-ium perchlorate.

Molecular Properties

Compound Name7-methyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isochromen-6-ium perchlorate
PubChem CID15379950
Molecular FormulaC20H14ClF3O7
Molecular Weight458.77 g/mol
Exact Mass458.04
IUPAC Name7-methyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isochromen-6-ium perchlorate
SMILESCc1cc2cc3c(cc2c(/C=C/c2ccc(C(F)(F)F)cc2)[o+]1)OCO3.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H14F3O3.ClHO4/c1-12-8-14-9-18-19(25-11-24-18)10-16(14)17(26-12)7-4-13-2-5-15(6-3-13)20(21,22)23;2-1(3,4)5/h2-10H,11H2,1H3;(H,2,3,4,5)/q+1;/p-1/b7-4+;
InChIKeyXIDWPMWERJYPDZ-KQGICBIGSA-M
XLogP1.18
TPSA122.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.77
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isochromen-6-ium perchlorate?
The IUPAC name of 7-methyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isochromen-6-ium perchlorate (CID 15379950) is 7-methyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isochromen-6-ium perchlorate.
What is the SMILES notation for 7-methyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isochromen-6-ium perchlorate?
The canonical SMILES for 7-methyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isochromen-6-ium perchlorate is Cc1cc2cc3c(cc2c(/C=C/c2ccc(C(F)(F)F)cc2)[o+]1)OCO3.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 7-methyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isochromen-6-ium perchlorate?
The InChIKey is XIDWPMWERJYPDZ-KQGICBIGSA-M. The full InChI is InChI=1S/C20H14F3O3.ClHO4/c1-12-8-14-9-18-19(25-11-24-18)10-16(14)17(26-12)7-4-13-2-5-15(6-3-13)20(21,22)23;2-1(3,4)5/h2-10H,11H2,1H3;(H,2,3,4,5)/q+1;/p-1/b7-4+;.
What are the key properties of 7-methyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isochromen-6-ium perchlorate?
7-methyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isochromen-6-ium perchlorate has a molecular weight of 458.77 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isochromen-6-ium perchlorate is sourced from PubChem (CID 15379950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).