methyl 4-hydroxy-4-[2-(trifluoromethyl)phenyl]-2,3-dihydrochromene-6-carboxylate

C18H15F3O4 — CID 118526705

IUPACmethyl 4-hydroxy-4-[2-(trifluoromethyl)phenyl]-2,3-dihydrochromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(O)(c1ccccc1C(F)(F)F)CCO2
InChIInChI=1S/C18H15F3O4/c1-24-16(22)11-6-7-15-14(10-11)17(23,8-9-25-15)12-4-2-3-5-13(12)18(19,20)21/h2-7,10,23H,8-9H2,1H3
InChIKeyIEXCPQSZUYHTEH-UHFFFAOYSA-N
MW352.31 g/mol
LogP3.51
Rot. Bonds2

About methyl 4-hydroxy-4-[2-(trifluoromethyl)phenyl]-2,3-dihydrochromene-6-carboxylate

methyl 4-hydroxy-4-[2-(trifluoromethyl)phenyl]-2,3-dihydrochromene-6-carboxylate (PubChem CID 118526705) has the molecular formula C18H15F3O4 and a molecular weight of 352.31 g/mol. Its IUPAC name is methyl 4-hydroxy-4-[2-(trifluoromethyl)phenyl]-2,3-dihydrochromene-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-4-[2-(trifluoromethyl)phenyl]-2,3-dihydrochromene-6-carboxylate
PubChem CID118526705
Molecular FormulaC18H15F3O4
Molecular Weight352.31 g/mol
Exact Mass352.09
IUPAC Namemethyl 4-hydroxy-4-[2-(trifluoromethyl)phenyl]-2,3-dihydrochromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(O)(c1ccccc1C(F)(F)F)CCO2
InChIInChI=1S/C18H15F3O4/c1-24-16(22)11-6-7-15-14(10-11)17(23,8-9-25-15)12-4-2-3-5-13(12)18(19,20)21/h2-7,10,23H,8-9H2,1H3
InChIKeyIEXCPQSZUYHTEH-UHFFFAOYSA-N
XLogP3.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-4-[2-(trifluoromethyl)phenyl]-2,3-dihydrochromene-6-carboxylate?
The IUPAC name of methyl 4-hydroxy-4-[2-(trifluoromethyl)phenyl]-2,3-dihydrochromene-6-carboxylate (CID 118526705) is methyl 4-hydroxy-4-[2-(trifluoromethyl)phenyl]-2,3-dihydrochromene-6-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-4-[2-(trifluoromethyl)phenyl]-2,3-dihydrochromene-6-carboxylate?
The canonical SMILES for methyl 4-hydroxy-4-[2-(trifluoromethyl)phenyl]-2,3-dihydrochromene-6-carboxylate is COC(=O)c1ccc2c(c1)C(O)(c1ccccc1C(F)(F)F)CCO2.
What is the InChIKey of methyl 4-hydroxy-4-[2-(trifluoromethyl)phenyl]-2,3-dihydrochromene-6-carboxylate?
The InChIKey is IEXCPQSZUYHTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O4/c1-24-16(22)11-6-7-15-14(10-11)17(23,8-9-25-15)12-4-2-3-5-13(12)18(19,20)21/h2-7,10,23H,8-9H2,1H3.
What are the key properties of methyl 4-hydroxy-4-[2-(trifluoromethyl)phenyl]-2,3-dihydrochromene-6-carboxylate?
methyl 4-hydroxy-4-[2-(trifluoromethyl)phenyl]-2,3-dihydrochromene-6-carboxylate has a molecular weight of 352.31 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-4-[2-(trifluoromethyl)phenyl]-2,3-dihydrochromene-6-carboxylate is sourced from PubChem (CID 118526705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).