3-(3,5-dimethylphenyl)-6-methyl-2-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid

C20H19F3O3 — CID 174486832

IUPAC3-(3,5-dimethylphenyl)-6-methyl-2-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid
SMILESCc1cc(C)cc(C2(C(=O)O)Cc3cc(C)ccc3OC2C(F)(F)F)c1
InChIInChI=1S/C20H19F3O3/c1-11-4-5-16-14(7-11)10-19(18(24)25,17(26-16)20(21,22)23)15-8-12(2)6-13(3)9-15/h4-9,17H,10H2,1-3H3,(H,24,25)
InChIKeyJWVRFHRYFDCCJY-UHFFFAOYSA-N
MW364.36 g/mol
LogP4.50
Rot. Bonds2

About 3-(3,5-dimethylphenyl)-6-methyl-2-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid

3-(3,5-dimethylphenyl)-6-methyl-2-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid (PubChem CID 174486832) has the molecular formula C20H19F3O3 and a molecular weight of 364.36 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-6-methyl-2-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-6-methyl-2-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid
PubChem CID174486832
Molecular FormulaC20H19F3O3
Molecular Weight364.36 g/mol
Exact Mass364.13
IUPAC Name3-(3,5-dimethylphenyl)-6-methyl-2-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid
SMILESCc1cc(C)cc(C2(C(=O)O)Cc3cc(C)ccc3OC2C(F)(F)F)c1
InChIInChI=1S/C20H19F3O3/c1-11-4-5-16-14(7-11)10-19(18(24)25,17(26-16)20(21,22)23)15-8-12(2)6-13(3)9-15/h4-9,17H,10H2,1-3H3,(H,24,25)
InChIKeyJWVRFHRYFDCCJY-UHFFFAOYSA-N
XLogP4.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dimethyl-3H-1-benzofuran-2-carboxylic acid;ethane
CID 145338198
2-(4-methylphenyl)-3-(trifluoromethyl)oxirane-2-carboxylic acid
CID 88656848
(2S)-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 94865790
1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclobutane-1-carboxylic acid
CID 66361411
2-[(2R)-6-methyl-3,4-dihydro-2H-chromen-2-yl]acetic acid
CID 147031963
3-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)propanoic acid
CID 66360253
2-methyl-3-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)propanoic acid
CID 66360254
2,5-dimethyl-1,3-dihydroindene-2-carboxylic acid
CID 84719506
3-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopentane-1-carboxylic acid
CID 66391779
2-(3,5-dimethylphenyl)-3,3-dimethyloxirane-2-carboxylic acid
CID 10728853
2-[cyclopropyl-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]acetic acid
CID 66360819
3-methyl-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)butan-1-one
CID 165456674

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-6-methyl-2-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid?
The IUPAC name of 3-(3,5-dimethylphenyl)-6-methyl-2-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid (CID 174486832) is 3-(3,5-dimethylphenyl)-6-methyl-2-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-6-methyl-2-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid?
The canonical SMILES for 3-(3,5-dimethylphenyl)-6-methyl-2-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid is Cc1cc(C)cc(C2(C(=O)O)Cc3cc(C)ccc3OC2C(F)(F)F)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-6-methyl-2-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid?
The InChIKey is JWVRFHRYFDCCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O3/c1-11-4-5-16-14(7-11)10-19(18(24)25,17(26-16)20(21,22)23)15-8-12(2)6-13(3)9-15/h4-9,17H,10H2,1-3H3,(H,24,25).
What are the key properties of 3-(3,5-dimethylphenyl)-6-methyl-2-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid?
3-(3,5-dimethylphenyl)-6-methyl-2-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid has a molecular weight of 364.36 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-6-methyl-2-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid is sourced from PubChem (CID 174486832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).