methyl 4,9-dihydroxy-2-(trifluoromethyl)-4,9-dihydrobenzo[f][1]benzofuran-3-carboxylate

C15H11F3O5 — CID 141462761

IUPACmethyl 4,9-dihydroxy-2-(trifluoromethyl)-4,9-dihydrobenzo[f][1]benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)oc2c1C(O)c1ccccc1C2O
InChIInChI=1S/C15H11F3O5/c1-22-14(21)9-8-10(19)6-4-2-3-5-7(6)11(20)12(8)23-13(9)15(16,17)18/h2-5,10-11,19-20H,1H3
InChIKeyKGJWCVOPCRULPL-UHFFFAOYSA-N
MW328.24 g/mol
LogP2.56
Rot. Bonds1

About methyl 4,9-dihydroxy-2-(trifluoromethyl)-4,9-dihydrobenzo[f][1]benzofuran-3-carboxylate

methyl 4,9-dihydroxy-2-(trifluoromethyl)-4,9-dihydrobenzo[f][1]benzofuran-3-carboxylate (PubChem CID 141462761) has the molecular formula C15H11F3O5 and a molecular weight of 328.24 g/mol. Its IUPAC name is methyl 4,9-dihydroxy-2-(trifluoromethyl)-4,9-dihydrobenzo[f][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,9-dihydroxy-2-(trifluoromethyl)-4,9-dihydrobenzo[f][1]benzofuran-3-carboxylate
PubChem CID141462761
Molecular FormulaC15H11F3O5
Molecular Weight328.24 g/mol
Exact Mass328.06
IUPAC Namemethyl 4,9-dihydroxy-2-(trifluoromethyl)-4,9-dihydrobenzo[f][1]benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)oc2c1C(O)c1ccccc1C2O
InChIInChI=1S/C15H11F3O5/c1-22-14(21)9-8-10(19)6-4-2-3-5-7(6)11(20)12(8)23-13(9)15(16,17)18/h2-5,10-11,19-20H,1H3
InChIKeyKGJWCVOPCRULPL-UHFFFAOYSA-N
XLogP2.56
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4,9-dihydroxy-2-(trifluoromethyl)-4,9-dihydrobenzo[f][1]benzofuran-3-carboxylate?
The IUPAC name of methyl 4,9-dihydroxy-2-(trifluoromethyl)-4,9-dihydrobenzo[f][1]benzofuran-3-carboxylate (CID 141462761) is methyl 4,9-dihydroxy-2-(trifluoromethyl)-4,9-dihydrobenzo[f][1]benzofuran-3-carboxylate.
What is the SMILES notation for methyl 4,9-dihydroxy-2-(trifluoromethyl)-4,9-dihydrobenzo[f][1]benzofuran-3-carboxylate?
The canonical SMILES for methyl 4,9-dihydroxy-2-(trifluoromethyl)-4,9-dihydrobenzo[f][1]benzofuran-3-carboxylate is COC(=O)c1c(C(F)(F)F)oc2c1C(O)c1ccccc1C2O.
What is the InChIKey of methyl 4,9-dihydroxy-2-(trifluoromethyl)-4,9-dihydrobenzo[f][1]benzofuran-3-carboxylate?
The InChIKey is KGJWCVOPCRULPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O5/c1-22-14(21)9-8-10(19)6-4-2-3-5-7(6)11(20)12(8)23-13(9)15(16,17)18/h2-5,10-11,19-20H,1H3.
What are the key properties of methyl 4,9-dihydroxy-2-(trifluoromethyl)-4,9-dihydrobenzo[f][1]benzofuran-3-carboxylate?
methyl 4,9-dihydroxy-2-(trifluoromethyl)-4,9-dihydrobenzo[f][1]benzofuran-3-carboxylate has a molecular weight of 328.24 g/mol, XLogP of 2.56, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,9-dihydroxy-2-(trifluoromethyl)-4,9-dihydrobenzo[f][1]benzofuran-3-carboxylate is sourced from PubChem (CID 141462761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).