8-methyl-7-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C18H13F3O4 — CID 58934502

IUPAC8-methyl-7-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCc1c(Oc2ccccc2)ccc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C18H13F3O4/c1-10-14(24-12-5-3-2-4-6-12)8-7-11-9-13(17(22)23)16(18(19,20)21)25-15(10)11/h2-9,16H,1H3,(H,22,23)
InChIKeyDZZWBCHSXFPZIK-UHFFFAOYSA-N
MW350.29 g/mol
LogP4.58
Rot. Bonds3

About 8-methyl-7-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

8-methyl-7-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 58934502) has the molecular formula C18H13F3O4 and a molecular weight of 350.29 g/mol. Its IUPAC name is 8-methyl-7-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name8-methyl-7-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID58934502
Molecular FormulaC18H13F3O4
Molecular Weight350.29 g/mol
Exact Mass350.08
IUPAC Name8-methyl-7-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCc1c(Oc2ccccc2)ccc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C18H13F3O4/c1-10-14(24-12-5-3-2-4-6-12)8-7-11-9-13(17(22)23)16(18(19,20)21)25-15(10)11/h2-9,16H,1H3,(H,22,23)
InChIKeyDZZWBCHSXFPZIK-UHFFFAOYSA-N
XLogP4.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-7-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 8-methyl-7-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 58934502) is 8-methyl-7-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 8-methyl-7-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 8-methyl-7-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is Cc1c(Oc2ccccc2)ccc2c1OC(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 8-methyl-7-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is DZZWBCHSXFPZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O4/c1-10-14(24-12-5-3-2-4-6-12)8-7-11-9-13(17(22)23)16(18(19,20)21)25-15(10)11/h2-9,16H,1H3,(H,22,23).
What are the key properties of 8-methyl-7-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
8-methyl-7-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 350.29 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 58934502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).