6-[[(3Z)-3-[(2Z)-2-ethylidene-4-methylcyclopentylidene]prop-1-en-2-yl]oxymethyl]-2,3,3-trimethyl-1-[2-(trifluoromethyl)phenyl]-1H-isoindole

C30H34F3NO — CID 144962511

IUPAC6-[[(3Z)-3-[(2Z)-2-ethylidene-4-methylcyclopentylidene]prop-1-en-2-yl]oxymethyl]-2,3,3-trimethyl-1-[2-(trifluoromethyl)phenyl]-1H-isoindole
SMILESC=C(/C=C1/CC(C)C/C1=C/C)OCc1ccc2c(c1)C(c1ccccc1C(F)(F)F)N(C)C2(C)C
InChIInChI=1S/C30H34F3NO/c1-7-22-14-19(2)15-23(22)16-20(3)35-18-21-12-13-26-25(17-21)28(34(6)29(26,4)5)24-10-8-9-11-27(24)30(31,32)33/h7-13,16-17,19,28H,3,14-15,18H2,1-2,4-6H3/b22-7-,23-16-
InChIKeySDSXLZLLXKZDBN-VMMLCCHLSA-N
MW481.60 g/mol
LogP8.31
Rot. Bonds5

About 6-[[(3Z)-3-[(2Z)-2-ethylidene-4-methylcyclopentylidene]prop-1-en-2-yl]oxymethyl]-2,3,3-trimethyl-1-[2-(trifluoromethyl)phenyl]-1H-isoindole

6-[[(3Z)-3-[(2Z)-2-ethylidene-4-methylcyclopentylidene]prop-1-en-2-yl]oxymethyl]-2,3,3-trimethyl-1-[2-(trifluoromethyl)phenyl]-1H-isoindole (PubChem CID 144962511) has the molecular formula C30H34F3NO and a molecular weight of 481.60 g/mol. Its IUPAC name is 6-[[(3Z)-3-[(2Z)-2-ethylidene-4-methylcyclopentylidene]prop-1-en-2-yl]oxymethyl]-2,3,3-trimethyl-1-[2-(trifluoromethyl)phenyl]-1H-isoindole.

Molecular Properties

Compound Name6-[[(3Z)-3-[(2Z)-2-ethylidene-4-methylcyclopentylidene]prop-1-en-2-yl]oxymethyl]-2,3,3-trimethyl-1-[2-(trifluoromethyl)phenyl]-1H-isoindole
PubChem CID144962511
Molecular FormulaC30H34F3NO
Molecular Weight481.60 g/mol
Exact Mass481.26
IUPAC Name6-[[(3Z)-3-[(2Z)-2-ethylidene-4-methylcyclopentylidene]prop-1-en-2-yl]oxymethyl]-2,3,3-trimethyl-1-[2-(trifluoromethyl)phenyl]-1H-isoindole
SMILESC=C(/C=C1/CC(C)C/C1=C/C)OCc1ccc2c(c1)C(c1ccccc1C(F)(F)F)N(C)C2(C)C
InChIInChI=1S/C30H34F3NO/c1-7-22-14-19(2)15-23(22)16-20(3)35-18-21-12-13-26-25(17-21)28(34(6)29(26,4)5)24-10-8-9-11-27(24)30(31,32)33/h7-13,16-17,19,28H,3,14-15,18H2,1-2,4-6H3/b22-7-,23-16-
InChIKeySDSXLZLLXKZDBN-VMMLCCHLSA-N
XLogP8.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

6-[[(3Z)-3-[(2Z)-2-ethylidene-4-methylcyclopentylidene]prop-1-en-2-yl]oxymethyl]-2,3,3-trimethyl-1-[2-(trifluoromethyl)phenyl]-1H-isoindole;formic acid;propane
CID 144962510
7-[[(3Z)-3-[(2Z)-2-ethylidene-4-methylcyclopentylidene]prop-1-en-2-yl]oxymethyl]-2-methyl-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 144962362
[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-yl]methanol
CID 118525850
[2,2-dimethyl-3'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,1'-2,3-dihydroindene]-5'-yl]methyl methanesulfonate
CID 118526349
5-(bromomethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene
CID 118526379
(4-methylphenyl)methyl (4S)-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7414226
3-[[6-fluoro-1,1-dimethyl-3-[2-(trifluoromethyl)phenyl]-2,3-dihydroinden-5-yl]methoxy]-6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine
CID 144962371
7-(bromomethyl)-2-methyl-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 118525837
cis-(1S,2S)-1-amino-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 95002534
8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 118526699
3-(2-hydroxyethyl)-2-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 5008068
(3,5-dimethylpiperidin-1-yl)-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 86914418

Frequently Asked Questions

What is the IUPAC name of 6-[[(3Z)-3-[(2Z)-2-ethylidene-4-methylcyclopentylidene]prop-1-en-2-yl]oxymethyl]-2,3,3-trimethyl-1-[2-(trifluoromethyl)phenyl]-1H-isoindole?
The IUPAC name of 6-[[(3Z)-3-[(2Z)-2-ethylidene-4-methylcyclopentylidene]prop-1-en-2-yl]oxymethyl]-2,3,3-trimethyl-1-[2-(trifluoromethyl)phenyl]-1H-isoindole (CID 144962511) is 6-[[(3Z)-3-[(2Z)-2-ethylidene-4-methylcyclopentylidene]prop-1-en-2-yl]oxymethyl]-2,3,3-trimethyl-1-[2-(trifluoromethyl)phenyl]-1H-isoindole.
What is the SMILES notation for 6-[[(3Z)-3-[(2Z)-2-ethylidene-4-methylcyclopentylidene]prop-1-en-2-yl]oxymethyl]-2,3,3-trimethyl-1-[2-(trifluoromethyl)phenyl]-1H-isoindole?
The canonical SMILES for 6-[[(3Z)-3-[(2Z)-2-ethylidene-4-methylcyclopentylidene]prop-1-en-2-yl]oxymethyl]-2,3,3-trimethyl-1-[2-(trifluoromethyl)phenyl]-1H-isoindole is C=C(/C=C1/CC(C)C/C1=C/C)OCc1ccc2c(c1)C(c1ccccc1C(F)(F)F)N(C)C2(C)C.
What is the InChIKey of 6-[[(3Z)-3-[(2Z)-2-ethylidene-4-methylcyclopentylidene]prop-1-en-2-yl]oxymethyl]-2,3,3-trimethyl-1-[2-(trifluoromethyl)phenyl]-1H-isoindole?
The InChIKey is SDSXLZLLXKZDBN-VMMLCCHLSA-N. The full InChI is InChI=1S/C30H34F3NO/c1-7-22-14-19(2)15-23(22)16-20(3)35-18-21-12-13-26-25(17-21)28(34(6)29(26,4)5)24-10-8-9-11-27(24)30(31,32)33/h7-13,16-17,19,28H,3,14-15,18H2,1-2,4-6H3/b22-7-,23-16-.
What are the key properties of 6-[[(3Z)-3-[(2Z)-2-ethylidene-4-methylcyclopentylidene]prop-1-en-2-yl]oxymethyl]-2,3,3-trimethyl-1-[2-(trifluoromethyl)phenyl]-1H-isoindole?
6-[[(3Z)-3-[(2Z)-2-ethylidene-4-methylcyclopentylidene]prop-1-en-2-yl]oxymethyl]-2,3,3-trimethyl-1-[2-(trifluoromethyl)phenyl]-1H-isoindole has a molecular weight of 481.60 g/mol, XLogP of 8.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3Z)-3-[(2Z)-2-ethylidene-4-methylcyclopentylidene]prop-1-en-2-yl]oxymethyl]-2,3,3-trimethyl-1-[2-(trifluoromethyl)phenyl]-1H-isoindole is sourced from PubChem (CID 144962511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).