8a-methyl-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)acetyl]-2-(trifluoromethyl)-2,8-dihydrochromene-3-carboxylic acid

C21H21F3O4 — CID 147295318

IUPAC8a-methyl-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)acetyl]-2-(trifluoromethyl)-2,8-dihydrochromene-3-carboxylic acid
SMILESCC1C=CC(CC(=O)C2=CCC3(C)OC(C(F)(F)F)C(C(=O)O)=CC3=C2)=CC1
InChIInChI=1S/C21H21F3O4/c1-12-3-5-13(6-4-12)9-17(25)14-7-8-20(2)15(10-14)11-16(19(26)27)18(28-20)21(22,23)24/h3,5-7,10-12,18H,4,8-9H2,1-2H3,(H,26,27)
InChIKeyCUZVJAJIFMCANE-UHFFFAOYSA-N
MW394.39 g/mol
LogP4.46
Rot. Bonds4

About 8a-methyl-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)acetyl]-2-(trifluoromethyl)-2,8-dihydrochromene-3-carboxylic acid

8a-methyl-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)acetyl]-2-(trifluoromethyl)-2,8-dihydrochromene-3-carboxylic acid (PubChem CID 147295318) has the molecular formula C21H21F3O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is 8a-methyl-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)acetyl]-2-(trifluoromethyl)-2,8-dihydrochromene-3-carboxylic acid.

Molecular Properties

Compound Name8a-methyl-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)acetyl]-2-(trifluoromethyl)-2,8-dihydrochromene-3-carboxylic acid
PubChem CID147295318
Molecular FormulaC21H21F3O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Name8a-methyl-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)acetyl]-2-(trifluoromethyl)-2,8-dihydrochromene-3-carboxylic acid
SMILESCC1C=CC(CC(=O)C2=CCC3(C)OC(C(F)(F)F)C(C(=O)O)=CC3=C2)=CC1
InChIInChI=1S/C21H21F3O4/c1-12-3-5-13(6-4-12)9-17(25)14-7-8-20(2)15(10-14)11-16(19(26)27)18(28-20)21(22,23)24/h3,5-7,10-12,18H,4,8-9H2,1-2H3,(H,26,27)
InChIKeyCUZVJAJIFMCANE-UHFFFAOYSA-N
XLogP4.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8a-methyl-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)acetyl]-2-(trifluoromethyl)-2,8-dihydrochromene-3-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8a-methyl-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)acetyl]-2-(trifluoromethyl)-2,8-dihydrochromene-3-carboxylic acid?
The IUPAC name of 8a-methyl-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)acetyl]-2-(trifluoromethyl)-2,8-dihydrochromene-3-carboxylic acid (CID 147295318) is 8a-methyl-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)acetyl]-2-(trifluoromethyl)-2,8-dihydrochromene-3-carboxylic acid.
What is the SMILES notation for 8a-methyl-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)acetyl]-2-(trifluoromethyl)-2,8-dihydrochromene-3-carboxylic acid?
The canonical SMILES for 8a-methyl-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)acetyl]-2-(trifluoromethyl)-2,8-dihydrochromene-3-carboxylic acid is CC1C=CC(CC(=O)C2=CCC3(C)OC(C(F)(F)F)C(C(=O)O)=CC3=C2)=CC1.
What is the InChIKey of 8a-methyl-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)acetyl]-2-(trifluoromethyl)-2,8-dihydrochromene-3-carboxylic acid?
The InChIKey is CUZVJAJIFMCANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O4/c1-12-3-5-13(6-4-12)9-17(25)14-7-8-20(2)15(10-14)11-16(19(26)27)18(28-20)21(22,23)24/h3,5-7,10-12,18H,4,8-9H2,1-2H3,(H,26,27).
What are the key properties of 8a-methyl-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)acetyl]-2-(trifluoromethyl)-2,8-dihydrochromene-3-carboxylic acid?
8a-methyl-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)acetyl]-2-(trifluoromethyl)-2,8-dihydrochromene-3-carboxylic acid has a molecular weight of 394.39 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-methyl-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)acetyl]-2-(trifluoromethyl)-2,8-dihydrochromene-3-carboxylic acid is sourced from PubChem (CID 147295318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).