2-(3-chlorophenyl)-3'-(diethylamino)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(2-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-iodophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one

C124H108ClF2IN8O8 — CID 160886055

IUPAC2-(3-chlorophenyl)-3'-(diethylamino)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(2-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-iodophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(C)ccc1C21c2ccccc2C(=O)N1c1ccc(F)cc1.CCN(CC)c1ccc2c(c1)Oc1cc(C)ccc1C21c2ccccc2C(=O)N1c1ccc(I)cc1.CCN(CC)c1ccc2c(c1)Oc1cc(C)ccc1C21c2ccccc2C(=O)N1c1cccc(Cl)c1.CCN(CC)c1ccc2c(c1)Oc1cc(C)ccc1C21c2ccccc2C(=O)N1c1ccccc1F
InChIInChI=1S/C31H27ClN2O2.2C31H27FN2O2.C31H27IN2O2/c1-4-33(5-2)22-14-16-27-29(19-22)36-28-17-20(3)13-15-26(28)31(27)25-12-7-6-11-24(25)30(35)34(31)23-10-8-9-21(32)18-23;1-4-33(5-2)21-15-17-25-29(19-21)36-28-18-20(3)14-16-24(28)31(25)23-11-7-6-10-22(23)30(35)34(31)27-13-9-8-12-26(27)32;2*1-4-33(5-2)23-15-17-27-29(19-23)36-28-18-20(3)10-16-26(28)31(27)25-9-7-6-8-24(25)30(35)34(31)22-13-11-21(32)12-14-22/h4*6-19H,4-5H2,1-3H3
InChIKeySNQNANOVQWBSAU-UHFFFAOYSA-N
MW2038.63 g/mol
LogP29.13
Rot. Bonds16

About 2-(3-chlorophenyl)-3'-(diethylamino)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(2-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-iodophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one

2-(3-chlorophenyl)-3'-(diethylamino)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(2-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-iodophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 160886055) has the molecular formula C124H108ClF2IN8O8 and a molecular weight of 2038.63 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3'-(diethylamino)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(2-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-iodophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3'-(diethylamino)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(2-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-iodophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one
PubChem CID160886055
Molecular FormulaC124H108ClF2IN8O8
Molecular Weight2038.63 g/mol
Exact Mass2036.70
IUPAC Name2-(3-chlorophenyl)-3'-(diethylamino)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(2-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-iodophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(C)ccc1C21c2ccccc2C(=O)N1c1ccc(F)cc1.CCN(CC)c1ccc2c(c1)Oc1cc(C)ccc1C21c2ccccc2C(=O)N1c1ccc(I)cc1.CCN(CC)c1ccc2c(c1)Oc1cc(C)ccc1C21c2ccccc2C(=O)N1c1cccc(Cl)c1.CCN(CC)c1ccc2c(c1)Oc1cc(C)ccc1C21c2ccccc2C(=O)N1c1ccccc1F
InChIInChI=1S/C31H27ClN2O2.2C31H27FN2O2.C31H27IN2O2/c1-4-33(5-2)22-14-16-27-29(19-22)36-28-17-20(3)13-15-26(28)31(27)25-12-7-6-11-24(25)30(35)34(31)23-10-8-9-21(32)18-23;1-4-33(5-2)21-15-17-25-29(19-21)36-28-18-20(3)14-16-24(28)31(25)23-11-7-6-10-22(23)30(35)34(31)27-13-9-8-12-26(27)32;2*1-4-33(5-2)23-15-17-27-29(19-23)36-28-18-20(3)10-16-26(28)31(27)25-9-7-6-8-24(25)30(35)34(31)22-13-11-21(32)12-14-22/h4*6-19H,4-5H2,1-3H3
InChIKeySNQNANOVQWBSAU-UHFFFAOYSA-N
XLogP29.13
TPSA131.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002038.63
LogP ≤ 529.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-(3-chlorophenyl)-3'-(diethylamino)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(2-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-iodophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3'-(diethylamino)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(2-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-iodophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 2-(3-chlorophenyl)-3'-(diethylamino)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(2-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-iodophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one (CID 160886055) is 2-(3-chlorophenyl)-3'-(diethylamino)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(2-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-iodophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 2-(3-chlorophenyl)-3'-(diethylamino)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(2-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-iodophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 2-(3-chlorophenyl)-3'-(diethylamino)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(2-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-iodophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(C)ccc1C21c2ccccc2C(=O)N1c1ccc(F)cc1.CCN(CC)c1ccc2c(c1)Oc1cc(C)ccc1C21c2ccccc2C(=O)N1c1ccc(I)cc1.CCN(CC)c1ccc2c(c1)Oc1cc(C)ccc1C21c2ccccc2C(=O)N1c1cccc(Cl)c1.CCN(CC)c1ccc2c(c1)Oc1cc(C)ccc1C21c2ccccc2C(=O)N1c1ccccc1F.
What is the InChIKey of 2-(3-chlorophenyl)-3'-(diethylamino)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(2-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-iodophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is SNQNANOVQWBSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2O2.2C31H27FN2O2.C31H27IN2O2/c1-4-33(5-2)22-14-16-27-29(19-22)36-28-17-20(3)13-15-26(28)31(27)25-12-7-6-11-24(25)30(35)34(31)23-10-8-9-21(32)18-23;1-4-33(5-2)21-15-17-25-29(19-21)36-28-18-20(3)14-16-24(28)31(25)23-11-7-6-10-22(23)30(35)34(31)27-13-9-8-12-26(27)32;2*1-4-33(5-2)23-15-17-27-29(19-23)36-28-18-20(3)10-16-26(28)31(27)25-9-7-6-8-24(25)30(35)34(31)22-13-11-21(32)12-14-22/h4*6-19H,4-5H2,1-3H3.
What are the key properties of 2-(3-chlorophenyl)-3'-(diethylamino)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(2-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-iodophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one?
2-(3-chlorophenyl)-3'-(diethylamino)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(2-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-iodophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 2038.63 g/mol, XLogP of 29.13, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3'-(diethylamino)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(2-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-fluorophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one;3'-(diethylamino)-2-(4-iodophenyl)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 160886055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).