2-(4-chlorophenyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one

C34H34ClN3O2 — CID 59126017

IUPAC2-(4-chlorophenyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C34H34ClN3O2/c1-5-36(6-2)25-17-19-29-31(21-25)40-32-22-26(37(7-3)8-4)18-20-30(32)34(29)28-12-10-9-11-27(28)33(39)38(34)24-15-13-23(35)14-16-24/h9-22H,5-8H2,1-4H3
InChIKeyCNIDEQYJIAVWMC-UHFFFAOYSA-N
MW552.12 g/mol
LogP8.09
Rot. Bonds7

About 2-(4-chlorophenyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one

2-(4-chlorophenyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 59126017) has the molecular formula C34H34ClN3O2 and a molecular weight of 552.12 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
PubChem CID59126017
Molecular FormulaC34H34ClN3O2
Molecular Weight552.12 g/mol
Exact Mass551.23
IUPAC Name2-(4-chlorophenyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C34H34ClN3O2/c1-5-36(6-2)25-17-19-29-31(21-25)40-32-22-26(37(7-3)8-4)18-20-30(32)34(29)28-12-10-9-11-27(28)33(39)38(34)24-15-13-23(35)14-16-24/h9-22H,5-8H2,1-4H3
InChIKeyCNIDEQYJIAVWMC-UHFFFAOYSA-N
XLogP8.09
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.12
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 2-(4-chlorophenyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one (CID 59126017) is 2-(4-chlorophenyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is CNIDEQYJIAVWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN3O2/c1-5-36(6-2)25-17-19-29-31(21-25)40-32-22-26(37(7-3)8-4)18-20-30(32)34(29)28-12-10-9-11-27(28)33(39)38(34)24-15-13-23(35)14-16-24/h9-22H,5-8H2,1-4H3.
What are the key properties of 2-(4-chlorophenyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
2-(4-chlorophenyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 552.12 g/mol, XLogP of 8.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 59126017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).