7-anilino-4-(trifluoromethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one

C27H16F3NO3 — CID 22931432

IUPAC7-anilino-4-(trifluoromethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccccc3Oc3ccccc32)c2c(C(F)(F)F)ccc(Nc3ccccc3)c21
InChIInChI=1S/C27H16F3NO3/c28-27(29,30)19-14-15-20(31-16-8-2-1-3-9-16)23-24(19)26(34-25(23)32)17-10-4-6-12-21(17)33-22-13-7-5-11-18(22)26/h1-15,31H
InChIKeyVQKLSMXBKKZJKJ-UHFFFAOYSA-N
MW459.42 g/mol
LogP7.02
Rot. Bonds2

About 7-anilino-4-(trifluoromethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one

7-anilino-4-(trifluoromethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 22931432) has the molecular formula C27H16F3NO3 and a molecular weight of 459.42 g/mol. Its IUPAC name is 7-anilino-4-(trifluoromethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name7-anilino-4-(trifluoromethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID22931432
Molecular FormulaC27H16F3NO3
Molecular Weight459.42 g/mol
Exact Mass459.11
IUPAC Name7-anilino-4-(trifluoromethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccccc3Oc3ccccc32)c2c(C(F)(F)F)ccc(Nc3ccccc3)c21
InChIInChI=1S/C27H16F3NO3/c28-27(29,30)19-14-15-20(31-16-8-2-1-3-9-16)23-24(19)26(34-25(23)32)17-10-4-6-12-21(17)33-22-13-7-5-11-18(22)26/h1-15,31H
InChIKeyVQKLSMXBKKZJKJ-UHFFFAOYSA-N
XLogP7.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-anilino-4-(trifluoromethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 7-anilino-4-(trifluoromethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 22931432) is 7-anilino-4-(trifluoromethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 7-anilino-4-(trifluoromethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 7-anilino-4-(trifluoromethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3ccccc3Oc3ccccc32)c2c(C(F)(F)F)ccc(Nc3ccccc3)c21.
What is the InChIKey of 7-anilino-4-(trifluoromethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is VQKLSMXBKKZJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F3NO3/c28-27(29,30)19-14-15-20(31-16-8-2-1-3-9-16)23-24(19)26(34-25(23)32)17-10-4-6-12-21(17)33-22-13-7-5-11-18(22)26/h1-15,31H.
What are the key properties of 7-anilino-4-(trifluoromethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
7-anilino-4-(trifluoromethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 459.42 g/mol, XLogP of 7.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-anilino-4-(trifluoromethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 22931432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).