4-[(3R)-3-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)butyl]-2-(trifluoromethoxy)phenol

C20H20F3NO4 — CID 118282826

IUPAC4-[(3R)-3-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)butyl]-2-(trifluoromethoxy)phenol
SMILESC[C@H](CCc1ccc(O)c(OC(F)(F)F)c1)N1Cc2cc3c(cc2C1)OCO3
InChIInChI=1S/C20H20F3NO4/c1-12(2-3-13-4-5-16(25)17(6-13)28-20(21,22)23)24-9-14-7-18-19(27-11-26-18)8-15(14)10-24/h4-8,12,25H,2-3,9-11H2,1H3/t12-/m1/s1
InChIKeyYYCFTPUSYYQXNV-GFCCVEGCSA-N
MW395.38 g/mol
LogP4.36
Rot. Bonds5

About 4-[(3R)-3-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)butyl]-2-(trifluoromethoxy)phenol

4-[(3R)-3-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)butyl]-2-(trifluoromethoxy)phenol (PubChem CID 118282826) has the molecular formula C20H20F3NO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is 4-[(3R)-3-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)butyl]-2-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name4-[(3R)-3-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)butyl]-2-(trifluoromethoxy)phenol
PubChem CID118282826
Molecular FormulaC20H20F3NO4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Name4-[(3R)-3-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)butyl]-2-(trifluoromethoxy)phenol
SMILESC[C@H](CCc1ccc(O)c(OC(F)(F)F)c1)N1Cc2cc3c(cc2C1)OCO3
InChIInChI=1S/C20H20F3NO4/c1-12(2-3-13-4-5-16(25)17(6-13)28-20(21,22)23)24-9-14-7-18-19(27-11-26-18)8-15(14)10-24/h4-8,12,25H,2-3,9-11H2,1H3/t12-/m1/s1
InChIKeyYYCFTPUSYYQXNV-GFCCVEGCSA-N
XLogP4.36
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)butyl]-2-(trifluoromethoxy)phenol?
The IUPAC name of 4-[(3R)-3-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)butyl]-2-(trifluoromethoxy)phenol (CID 118282826) is 4-[(3R)-3-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)butyl]-2-(trifluoromethoxy)phenol.
What is the SMILES notation for 4-[(3R)-3-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)butyl]-2-(trifluoromethoxy)phenol?
The canonical SMILES for 4-[(3R)-3-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)butyl]-2-(trifluoromethoxy)phenol is C[C@H](CCc1ccc(O)c(OC(F)(F)F)c1)N1Cc2cc3c(cc2C1)OCO3.
What is the InChIKey of 4-[(3R)-3-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)butyl]-2-(trifluoromethoxy)phenol?
The InChIKey is YYCFTPUSYYQXNV-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20F3NO4/c1-12(2-3-13-4-5-16(25)17(6-13)28-20(21,22)23)24-9-14-7-18-19(27-11-26-18)8-15(14)10-24/h4-8,12,25H,2-3,9-11H2,1H3/t12-/m1/s1.
What are the key properties of 4-[(3R)-3-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)butyl]-2-(trifluoromethoxy)phenol?
4-[(3R)-3-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)butyl]-2-(trifluoromethoxy)phenol has a molecular weight of 395.38 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)butyl]-2-(trifluoromethoxy)phenol is sourced from PubChem (CID 118282826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).