3'-(2-methoxyphenyl)-2'-(trifluoromethyl)spiro[cyclohexa-2,5-diene-4,4'-naphthalene]-1,1'-dione

C23H15F3O3 — CID 164844262

IUPAC3'-(2-methoxyphenyl)-2'-(trifluoromethyl)spiro[cyclohexa-2,5-diene-4,4'-naphthalene]-1,1'-dione
SMILESCOc1ccccc1C1=C(C(F)(F)F)C(=O)c2ccccc2C12C=CC(=O)C=C2
InChIInChI=1S/C23H15F3O3/c1-29-18-9-5-3-7-16(18)19-20(23(24,25)26)21(28)15-6-2-4-8-17(15)22(19)12-10-14(27)11-13-22/h2-13H,1H3
InChIKeyMFEXVZKYNZRMNA-UHFFFAOYSA-N
MW396.36 g/mol
LogP4.84
Rot. Bonds2

About 3'-(2-methoxyphenyl)-2'-(trifluoromethyl)spiro[cyclohexa-2,5-diene-4,4'-naphthalene]-1,1'-dione

3'-(2-methoxyphenyl)-2'-(trifluoromethyl)spiro[cyclohexa-2,5-diene-4,4'-naphthalene]-1,1'-dione (PubChem CID 164844262) has the molecular formula C23H15F3O3 and a molecular weight of 396.36 g/mol. Its IUPAC name is 3'-(2-methoxyphenyl)-2'-(trifluoromethyl)spiro[cyclohexa-2,5-diene-4,4'-naphthalene]-1,1'-dione.

Molecular Properties

Compound Name3'-(2-methoxyphenyl)-2'-(trifluoromethyl)spiro[cyclohexa-2,5-diene-4,4'-naphthalene]-1,1'-dione
PubChem CID164844262
Molecular FormulaC23H15F3O3
Molecular Weight396.36 g/mol
Exact Mass396.10
IUPAC Name3'-(2-methoxyphenyl)-2'-(trifluoromethyl)spiro[cyclohexa-2,5-diene-4,4'-naphthalene]-1,1'-dione
SMILESCOc1ccccc1C1=C(C(F)(F)F)C(=O)c2ccccc2C12C=CC(=O)C=C2
InChIInChI=1S/C23H15F3O3/c1-29-18-9-5-3-7-16(18)19-20(23(24,25)26)21(28)15-6-2-4-8-17(15)22(19)12-10-14(27)11-13-22/h2-13H,1H3
InChIKeyMFEXVZKYNZRMNA-UHFFFAOYSA-N
XLogP4.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3'-(2-methoxyphenyl)-2'-(trifluoromethyl)spiro[cyclohexa-2,5-diene-4,4'-naphthalene]-1,1'-dione?
The IUPAC name of 3'-(2-methoxyphenyl)-2'-(trifluoromethyl)spiro[cyclohexa-2,5-diene-4,4'-naphthalene]-1,1'-dione (CID 164844262) is 3'-(2-methoxyphenyl)-2'-(trifluoromethyl)spiro[cyclohexa-2,5-diene-4,4'-naphthalene]-1,1'-dione.
What is the SMILES notation for 3'-(2-methoxyphenyl)-2'-(trifluoromethyl)spiro[cyclohexa-2,5-diene-4,4'-naphthalene]-1,1'-dione?
The canonical SMILES for 3'-(2-methoxyphenyl)-2'-(trifluoromethyl)spiro[cyclohexa-2,5-diene-4,4'-naphthalene]-1,1'-dione is COc1ccccc1C1=C(C(F)(F)F)C(=O)c2ccccc2C12C=CC(=O)C=C2.
What is the InChIKey of 3'-(2-methoxyphenyl)-2'-(trifluoromethyl)spiro[cyclohexa-2,5-diene-4,4'-naphthalene]-1,1'-dione?
The InChIKey is MFEXVZKYNZRMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3O3/c1-29-18-9-5-3-7-16(18)19-20(23(24,25)26)21(28)15-6-2-4-8-17(15)22(19)12-10-14(27)11-13-22/h2-13H,1H3.
What are the key properties of 3'-(2-methoxyphenyl)-2'-(trifluoromethyl)spiro[cyclohexa-2,5-diene-4,4'-naphthalene]-1,1'-dione?
3'-(2-methoxyphenyl)-2'-(trifluoromethyl)spiro[cyclohexa-2,5-diene-4,4'-naphthalene]-1,1'-dione has a molecular weight of 396.36 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(2-methoxyphenyl)-2'-(trifluoromethyl)spiro[cyclohexa-2,5-diene-4,4'-naphthalene]-1,1'-dione is sourced from PubChem (CID 164844262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).