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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
methyl 9-hydroxy-9-(trifluoromethyl)fluorene-3-carboxylate
CID 59492606
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
1-(4,4-difluoro-2,3-dihydrochromen-6-yl)ethanone
CID 83853581
methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155
methyl 3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-5-carboxylate
CID 118526342
methyl 7-methyl-8-[2-(trifluoromethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylate
CID 118525838
methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate
CID 66718347
methyl 5-phenyl-2,3-dihydro-1-benzoxepine-7-carboxylate
CID 58406511
CID 145169423
CID 145169423
methyl 4-oxo-2,3-dihydrochromene-7-carboxylate
CID 11769654
methyl 3-[[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]methyl]benzoate
CID 25387050

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).