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

C31H27ClN2O2 — CID 160886057

IUPAC2-(3-chlorophenyl)-3'-(diethylamino)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(C)ccc1C21c2ccccc2C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C31H27ClN2O2/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/h6-19H,4-5H2,1-3H3
InChIKeyRYDZSKHQRRAMBE-UHFFFAOYSA-N
MW495.02 g/mol
LogP7.55
Rot. Bonds4

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

2-(3-chlorophenyl)-3'-(diethylamino)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 160886057) has the molecular formula C31H27ClN2O2 and a molecular weight of 495.02 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3'-(diethylamino)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3'-(diethylamino)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one
PubChem CID160886057
Molecular FormulaC31H27ClN2O2
Molecular Weight495.02 g/mol
Exact Mass494.18
IUPAC Name2-(3-chlorophenyl)-3'-(diethylamino)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(C)ccc1C21c2ccccc2C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C31H27ClN2O2/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/h6-19H,4-5H2,1-3H3
InChIKeyRYDZSKHQRRAMBE-UHFFFAOYSA-N
XLogP7.55
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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?
The IUPAC name of 2-(3-chlorophenyl)-3'-(diethylamino)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one (CID 160886057) is 2-(3-chlorophenyl)-3'-(diethylamino)-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?
The canonical SMILES for 2-(3-chlorophenyl)-3'-(diethylamino)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(C)ccc1C21c2ccccc2C(=O)N1c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-3'-(diethylamino)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is RYDZSKHQRRAMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2O2/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/h6-19H,4-5H2,1-3H3.
What are the key properties of 2-(3-chlorophenyl)-3'-(diethylamino)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one?
2-(3-chlorophenyl)-3'-(diethylamino)-6'-methylspiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 495.02 g/mol, XLogP of 7.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 160886057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).