7-[(4-methylphenyl)methyl]-2-(trifluoromethyl)chromene-2-carboxylic acid

C19H15F3O3 — CID 151356201

IUPAC7-[(4-methylphenyl)methyl]-2-(trifluoromethyl)chromene-2-carboxylic acid
SMILESCc1ccc(Cc2ccc3c(c2)OC(C(=O)O)(C(F)(F)F)C=C3)cc1
InChIInChI=1S/C19H15F3O3/c1-12-2-4-13(5-3-12)10-14-6-7-15-8-9-18(17(23)24,19(20,21)22)25-16(15)11-14/h2-9,11H,10H2,1H3,(H,23,24)
InChIKeyONNHOBXFMCPEAQ-UHFFFAOYSA-N
MW348.32 g/mol
LogP4.38
Rot. Bonds3

About 7-[(4-methylphenyl)methyl]-2-(trifluoromethyl)chromene-2-carboxylic acid

7-[(4-methylphenyl)methyl]-2-(trifluoromethyl)chromene-2-carboxylic acid (PubChem CID 151356201) has the molecular formula C19H15F3O3 and a molecular weight of 348.32 g/mol. Its IUPAC name is 7-[(4-methylphenyl)methyl]-2-(trifluoromethyl)chromene-2-carboxylic acid.

Molecular Properties

Compound Name7-[(4-methylphenyl)methyl]-2-(trifluoromethyl)chromene-2-carboxylic acid
PubChem CID151356201
Molecular FormulaC19H15F3O3
Molecular Weight348.32 g/mol
Exact Mass348.10
IUPAC Name7-[(4-methylphenyl)methyl]-2-(trifluoromethyl)chromene-2-carboxylic acid
SMILESCc1ccc(Cc2ccc3c(c2)OC(C(=O)O)(C(F)(F)F)C=C3)cc1
InChIInChI=1S/C19H15F3O3/c1-12-2-4-13(5-3-12)10-14-6-7-15-8-9-18(17(23)24,19(20,21)22)25-16(15)11-14/h2-9,11H,10H2,1H3,(H,23,24)
InChIKeyONNHOBXFMCPEAQ-UHFFFAOYSA-N
XLogP4.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-methylphenyl)methyl]-2-(trifluoromethyl)chromene-2-carboxylic acid?
The IUPAC name of 7-[(4-methylphenyl)methyl]-2-(trifluoromethyl)chromene-2-carboxylic acid (CID 151356201) is 7-[(4-methylphenyl)methyl]-2-(trifluoromethyl)chromene-2-carboxylic acid.
What is the SMILES notation for 7-[(4-methylphenyl)methyl]-2-(trifluoromethyl)chromene-2-carboxylic acid?
The canonical SMILES for 7-[(4-methylphenyl)methyl]-2-(trifluoromethyl)chromene-2-carboxylic acid is Cc1ccc(Cc2ccc3c(c2)OC(C(=O)O)(C(F)(F)F)C=C3)cc1.
What is the InChIKey of 7-[(4-methylphenyl)methyl]-2-(trifluoromethyl)chromene-2-carboxylic acid?
The InChIKey is ONNHOBXFMCPEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O3/c1-12-2-4-13(5-3-12)10-14-6-7-15-8-9-18(17(23)24,19(20,21)22)25-16(15)11-14/h2-9,11H,10H2,1H3,(H,23,24).
What are the key properties of 7-[(4-methylphenyl)methyl]-2-(trifluoromethyl)chromene-2-carboxylic acid?
7-[(4-methylphenyl)methyl]-2-(trifluoromethyl)chromene-2-carboxylic acid has a molecular weight of 348.32 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methylphenyl)methyl]-2-(trifluoromethyl)chromene-2-carboxylic acid is sourced from PubChem (CID 151356201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).