6-methyl-7-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C20H17F3O3 — CID 58934607

IUPAC6-methyl-7-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCc1ccccc1Cc1cc2c(cc1C)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C20H17F3O3/c1-11-5-3-4-6-13(11)8-14-10-17-15(7-12(14)2)9-16(19(24)25)18(26-17)20(21,22)23/h3-7,9-10,18H,8H2,1-2H3,(H,24,25)
InChIKeyDLJBYXBVYDUITK-UHFFFAOYSA-N
MW362.35 g/mol
LogP4.69
Rot. Bonds3

About 6-methyl-7-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-methyl-7-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 58934607) has the molecular formula C20H17F3O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is 6-methyl-7-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-7-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID58934607
Molecular FormulaC20H17F3O3
Molecular Weight362.35 g/mol
Exact Mass362.11
IUPAC Name6-methyl-7-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCc1ccccc1Cc1cc2c(cc1C)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C20H17F3O3/c1-11-5-3-4-6-13(11)8-14-10-17-15(7-12(14)2)9-16(19(24)25)18(26-17)20(21,22)23/h3-7,9-10,18H,8H2,1-2H3,(H,24,25)
InChIKeyDLJBYXBVYDUITK-UHFFFAOYSA-N
XLogP4.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142947310
6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142971023
(2S)-6-(2-phenylacetyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 54513165
7-(1-phenylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934997
(2R)-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124673363
6-ethyl-7-[(4-methylphenyl)methoxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934511
1-[2-(trifluoromethyl)-2H-benzo[g]chromen-3-yl]ethanone
CID 59106590
6-chloro-7-(2-cyclohexylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142947240
6-(difluoromethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 12018480
(2S)-6-iodo-7-prop-1-en-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 70338716
7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934939
7-benzyl-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154455424

Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-methyl-7-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 58934607) is 6-methyl-7-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-methyl-7-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-methyl-7-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is Cc1ccccc1Cc1cc2c(cc1C)C=C(C(=O)O)C(C(F)(F)F)O2.
What is the InChIKey of 6-methyl-7-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is DLJBYXBVYDUITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O3/c1-11-5-3-4-6-13(11)8-14-10-17-15(7-12(14)2)9-16(19(24)25)18(26-17)20(21,22)23/h3-7,9-10,18H,8H2,1-2H3,(H,24,25).
What are the key properties of 6-methyl-7-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-methyl-7-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 362.35 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 58934607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).