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

C26H16ClNO3 — CID 54529285

IUPAC7-(2-chloroanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccccc3Oc3ccccc32)c2cccc(Nc3ccccc3Cl)c21
InChIInChI=1S/C26H16ClNO3/c27-19-11-3-4-12-20(19)28-21-13-7-10-18-24(21)25(29)31-26(18)16-8-1-5-14-22(16)30-23-15-6-2-9-17(23)26/h1-15,28H
InChIKeyYVIQNZVIOLWHEO-UHFFFAOYSA-N
MW425.87 g/mol
LogP6.65
Rot. Bonds2

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

7-(2-chloroanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 54529285) has the molecular formula C26H16ClNO3 and a molecular weight of 425.87 g/mol. Its IUPAC name is 7-(2-chloroanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name7-(2-chloroanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID54529285
Molecular FormulaC26H16ClNO3
Molecular Weight425.87 g/mol
Exact Mass425.08
IUPAC Name7-(2-chloroanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccccc3Oc3ccccc32)c2cccc(Nc3ccccc3Cl)c21
InChIInChI=1S/C26H16ClNO3/c27-19-11-3-4-12-20(19)28-21-13-7-10-18-24(21)25(29)31-26(18)16-8-1-5-14-22(16)30-23-15-6-2-9-17(23)26/h1-15,28H
InChIKeyYVIQNZVIOLWHEO-UHFFFAOYSA-N
XLogP6.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.87
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3'-Chloro-6'-(4-fluoro-2-methylanilino)-3H-spiro[[2]benzofuran-1,9'-xanthen]-3-one
CID 67104201
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 2'-[(2-chlorophenyl)amino]-6'-(diethylamino)-
CID 109425
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3'-chloro-6'-(dibutylamino)-2'-(phenylamino)-
CID 4922032
2'-(2-Chlorophenylamino)-6'-(dibutylamino)spiro(isobenzofuran-1(3H)-9'(9H)-xanthene)-3-one
CID 13668872
(2-Benzyl-4-chlorophenyl) 2-(2,3-dimethylanilino)benzoate
CID 2555025
2'-((4-Chlorophenyl)amino)-6'-(diethylamino)-3'-methylspiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3-one
CID 103646
2'-Anilino-3'-chloro-6'-(diethylamino)spiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3-one
CID 3753807
7-(Diethylamino)-4-(2-fluoroanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 21650095
7-(Ethylamino)-4-(2-fluoroanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 21659519
7-Anilino-4-(trifluoromethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 22931432
2'-((2-Chlorophenyl)amino)-6'-(ethyl(3-methylbutyl)amino)spiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3-one
CID 44146863
2'-((2-Chlorophenyl)amino)-6'-(ethylhexylamino)spiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3-one
CID 44154362

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloroanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 7-(2-chloroanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 54529285) is 7-(2-chloroanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 7-(2-chloroanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 7-(2-chloroanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3ccccc3Oc3ccccc32)c2cccc(Nc3ccccc3Cl)c21.
What is the InChIKey of 7-(2-chloroanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is YVIQNZVIOLWHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClNO3/c27-19-11-3-4-12-20(19)28-21-13-7-10-18-24(21)25(29)31-26(18)16-8-1-5-14-22(16)30-23-15-6-2-9-17(23)26/h1-15,28H.
What are the key properties of 7-(2-chloroanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
7-(2-chloroanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 425.87 g/mol, XLogP of 6.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloroanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 54529285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).