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

C34H44F3NO3 — CID 144962510

IUPAC6-[[(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
SMILESC=C(/C=C1/CC(C)C/C1=C/C)OCc1ccc2c(c1)C(c1ccccc1C(F)(F)F)N(C)C2(C)C.CCC.O=CO
InChIInChI=1S/C30H34F3NO.C3H8.CH2O2/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;1-3-2;2-1-3/h7-13,16-17,19,28H,3,14-15,18H2,1-2,4-6H3;3H2,1-2H3;1H,(H,2,3)/b22-7-,23-16-;;
InChIKeyJFLLJKNFPQJGEJ-VTEJIQHLSA-N
MW571.72 g/mol
LogP9.43
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;formic acid;propane

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 (PubChem CID 144962510) has the molecular formula C34H44F3NO3 and a molecular weight of 571.72 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;formic acid;propane.

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;formic acid;propane
PubChem CID144962510
Molecular FormulaC34H44F3NO3
Molecular Weight571.72 g/mol
Exact Mass571.33
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;formic acid;propane
SMILESC=C(/C=C1/CC(C)C/C1=C/C)OCc1ccc2c(c1)C(c1ccccc1C(F)(F)F)N(C)C2(C)C.CCC.O=CO
InChIInChI=1S/C30H34F3NO.C3H8.CH2O2/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;1-3-2;2-1-3/h7-13,16-17,19,28H,3,14-15,18H2,1-2,4-6H3;3H2,1-2H3;1H,(H,2,3)/b22-7-,23-16-;;
InChIKeyJFLLJKNFPQJGEJ-VTEJIQHLSA-N
XLogP9.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
CID 144962511
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
[2,2-dimethyl-3'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,1'-2,3-dihydroindene]-5'-yl]methyl methanesulfonate
CID 118526349
[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-yl]methanol
CID 118525850
2,2-diethyl-3-[2-(trifluoromethyl)phenyl]cyclobutan-1-one
CID 81415107
(4-methylphenyl)methyl (4S)-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7414226
cis-(1S,2S)-1-amino-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 95002534
3-(2-hydroxyethyl)-2-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 5008068
5-(bromomethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene
CID 118526379
(3,5-dimethylpiperidin-1-yl)-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 86914418
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
dimethyl 1-butyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 2195084

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;formic acid;propane?
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;formic acid;propane (CID 144962510) 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;formic acid;propane.
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;formic acid;propane?
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;formic acid;propane is C=C(/C=C1/CC(C)C/C1=C/C)OCc1ccc2c(c1)C(c1ccccc1C(F)(F)F)N(C)C2(C)C.CCC.O=CO.
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;formic acid;propane?
The InChIKey is JFLLJKNFPQJGEJ-VTEJIQHLSA-N. The full InChI is InChI=1S/C30H34F3NO.C3H8.CH2O2/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;1-3-2;2-1-3/h7-13,16-17,19,28H,3,14-15,18H2,1-2,4-6H3;3H2,1-2H3;1H,(H,2,3)/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;formic acid;propane?
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 has a molecular weight of 571.72 g/mol, XLogP of 9.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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;formic acid;propane is sourced from PubChem (CID 144962510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).