7,9-dihydroxy-3-(trifluoromethyl)-5H-benzo[b][1]benzoxepin-6-one

C15H9F3O4 — CID 15512520

IUPAC7,9-dihydroxy-3-(trifluoromethyl)-5H-benzo[b][1]benzoxepin-6-one
SMILESO=C1Cc2cc(C(F)(F)F)ccc2Oc2cc(O)cc(O)c21
InChIInChI=1S/C15H9F3O4/c16-15(17,18)8-1-2-12-7(3-8)4-10(20)14-11(21)5-9(19)6-13(14)22-12/h1-3,5-6,19,21H,4H2
InChIKeyGBFGPWFQYGSYSW-UHFFFAOYSA-N
MW310.23 g/mol
LogP3.65
Rot. Bonds

About 7,9-dihydroxy-3-(trifluoromethyl)-5H-benzo[b][1]benzoxepin-6-one

7,9-dihydroxy-3-(trifluoromethyl)-5H-benzo[b][1]benzoxepin-6-one (PubChem CID 15512520) has the molecular formula C15H9F3O4 and a molecular weight of 310.23 g/mol. Its IUPAC name is 7,9-dihydroxy-3-(trifluoromethyl)-5H-benzo[b][1]benzoxepin-6-one.

Molecular Properties

Compound Name7,9-dihydroxy-3-(trifluoromethyl)-5H-benzo[b][1]benzoxepin-6-one
PubChem CID15512520
Molecular FormulaC15H9F3O4
Molecular Weight310.23 g/mol
Exact Mass310.05
IUPAC Name7,9-dihydroxy-3-(trifluoromethyl)-5H-benzo[b][1]benzoxepin-6-one
SMILESO=C1Cc2cc(C(F)(F)F)ccc2Oc2cc(O)cc(O)c21
InChIInChI=1S/C15H9F3O4/c16-15(17,18)8-1-2-12-7(3-8)4-10(20)14-11(21)5-9(19)6-13(14)22-12/h1-3,5-6,19,21H,4H2
InChIKeyGBFGPWFQYGSYSW-UHFFFAOYSA-N
XLogP3.65
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7,9-dihydroxy-3-(trifluoromethyl)-5H-benzo[b][1]benzoxepin-6-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,9-dihydroxy-3-(trifluoromethyl)-5H-benzo[b][1]benzoxepin-6-one?
The IUPAC name of 7,9-dihydroxy-3-(trifluoromethyl)-5H-benzo[b][1]benzoxepin-6-one (CID 15512520) is 7,9-dihydroxy-3-(trifluoromethyl)-5H-benzo[b][1]benzoxepin-6-one.
What is the SMILES notation for 7,9-dihydroxy-3-(trifluoromethyl)-5H-benzo[b][1]benzoxepin-6-one?
The canonical SMILES for 7,9-dihydroxy-3-(trifluoromethyl)-5H-benzo[b][1]benzoxepin-6-one is O=C1Cc2cc(C(F)(F)F)ccc2Oc2cc(O)cc(O)c21.
What is the InChIKey of 7,9-dihydroxy-3-(trifluoromethyl)-5H-benzo[b][1]benzoxepin-6-one?
The InChIKey is GBFGPWFQYGSYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3O4/c16-15(17,18)8-1-2-12-7(3-8)4-10(20)14-11(21)5-9(19)6-13(14)22-12/h1-3,5-6,19,21H,4H2.
What are the key properties of 7,9-dihydroxy-3-(trifluoromethyl)-5H-benzo[b][1]benzoxepin-6-one?
7,9-dihydroxy-3-(trifluoromethyl)-5H-benzo[b][1]benzoxepin-6-one has a molecular weight of 310.23 g/mol, XLogP of 3.65, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dihydroxy-3-(trifluoromethyl)-5H-benzo[b][1]benzoxepin-6-one is sourced from PubChem (CID 15512520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).