2-methyl-4-[[2-methyl-4-[[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]cyclopropyl]methylsulfanyl]phenoxy]methyl]-1,3-dioxetane

C23H27F3O4S — CID 70836910

IUPAC2-methyl-4-[[2-methyl-4-[[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]cyclopropyl]methylsulfanyl]phenoxy]methyl]-1,3-dioxetane
SMILESCc1cc(SCC2(COC3=CC=C(C(F)(F)F)CC3)CC2)ccc1OCC1OC(C)O1
InChIInChI=1S/C23H27F3O4S/c1-15-11-19(7-8-20(15)27-12-21-29-16(2)30-21)31-14-22(9-10-22)13-28-18-5-3-17(4-6-18)23(24,25)26/h3,5,7-8,11,16,21H,4,6,9-10,12-14H2,1-2H3
InChIKeyLRMAOMRFVSDXOY-UHFFFAOYSA-N
MW456.53 g/mol
LogP6.15
Rot. Bonds9

About 2-methyl-4-[[2-methyl-4-[[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]cyclopropyl]methylsulfanyl]phenoxy]methyl]-1,3-dioxetane

2-methyl-4-[[2-methyl-4-[[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]cyclopropyl]methylsulfanyl]phenoxy]methyl]-1,3-dioxetane (PubChem CID 70836910) has the molecular formula C23H27F3O4S and a molecular weight of 456.53 g/mol. Its IUPAC name is 2-methyl-4-[[2-methyl-4-[[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]cyclopropyl]methylsulfanyl]phenoxy]methyl]-1,3-dioxetane.

Molecular Properties

Compound Name2-methyl-4-[[2-methyl-4-[[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]cyclopropyl]methylsulfanyl]phenoxy]methyl]-1,3-dioxetane
PubChem CID70836910
Molecular FormulaC23H27F3O4S
Molecular Weight456.53 g/mol
Exact Mass456.16
IUPAC Name2-methyl-4-[[2-methyl-4-[[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]cyclopropyl]methylsulfanyl]phenoxy]methyl]-1,3-dioxetane
SMILESCc1cc(SCC2(COC3=CC=C(C(F)(F)F)CC3)CC2)ccc1OCC1OC(C)O1
InChIInChI=1S/C23H27F3O4S/c1-15-11-19(7-8-20(15)27-12-21-29-16(2)30-21)31-14-22(9-10-22)13-28-18-5-3-17(4-6-18)23(24,25)26/h3,5,7-8,11,16,21H,4,6,9-10,12-14H2,1-2H3
InChIKeyLRMAOMRFVSDXOY-UHFFFAOYSA-N
XLogP6.15
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methyl-4-[[2-methyl-4-[[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]cyclopropyl]methylsulfanyl]phenoxy]methyl]-1,3-dioxetane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[2-methyl-4-[[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]cyclopropyl]methylsulfanyl]phenoxy]methyl]-1,3-dioxetane?
The IUPAC name of 2-methyl-4-[[2-methyl-4-[[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]cyclopropyl]methylsulfanyl]phenoxy]methyl]-1,3-dioxetane (CID 70836910) is 2-methyl-4-[[2-methyl-4-[[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]cyclopropyl]methylsulfanyl]phenoxy]methyl]-1,3-dioxetane.
What is the SMILES notation for 2-methyl-4-[[2-methyl-4-[[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]cyclopropyl]methylsulfanyl]phenoxy]methyl]-1,3-dioxetane?
The canonical SMILES for 2-methyl-4-[[2-methyl-4-[[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]cyclopropyl]methylsulfanyl]phenoxy]methyl]-1,3-dioxetane is Cc1cc(SCC2(COC3=CC=C(C(F)(F)F)CC3)CC2)ccc1OCC1OC(C)O1.
What is the InChIKey of 2-methyl-4-[[2-methyl-4-[[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]cyclopropyl]methylsulfanyl]phenoxy]methyl]-1,3-dioxetane?
The InChIKey is LRMAOMRFVSDXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3O4S/c1-15-11-19(7-8-20(15)27-12-21-29-16(2)30-21)31-14-22(9-10-22)13-28-18-5-3-17(4-6-18)23(24,25)26/h3,5,7-8,11,16,21H,4,6,9-10,12-14H2,1-2H3.
What are the key properties of 2-methyl-4-[[2-methyl-4-[[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]cyclopropyl]methylsulfanyl]phenoxy]methyl]-1,3-dioxetane?
2-methyl-4-[[2-methyl-4-[[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]cyclopropyl]methylsulfanyl]phenoxy]methyl]-1,3-dioxetane has a molecular weight of 456.53 g/mol, XLogP of 6.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[2-methyl-4-[[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]cyclopropyl]methylsulfanyl]phenoxy]methyl]-1,3-dioxetane is sourced from PubChem (CID 70836910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).