5'-chloro-3'-(diethylamino)-7-(1-phenylethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C32H29ClN2O3 — CID 90389531

IUPAC5'-chloro-3'-(diethylamino)-7-(1-phenylethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1c(Cl)cccc1C21OC(=O)c2c(NC(C)c3ccccc3)cccc21
InChIInChI=1S/C32H29ClN2O3/c1-4-35(5-2)22-17-18-23-28(19-22)37-30-25(14-9-15-26(30)33)32(23)24-13-10-16-27(29(24)31(36)38-32)34-20(3)21-11-7-6-8-12-21/h6-20,34H,4-5H2,1-3H3
InChIKeyGZCXPLPQYZJFSF-UHFFFAOYSA-N
MW525.05 g/mol
LogP7.93
Rot. Bonds6

About 5'-chloro-3'-(diethylamino)-7-(1-phenylethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one

5'-chloro-3'-(diethylamino)-7-(1-phenylethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 90389531) has the molecular formula C32H29ClN2O3 and a molecular weight of 525.05 g/mol. Its IUPAC name is 5'-chloro-3'-(diethylamino)-7-(1-phenylethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name5'-chloro-3'-(diethylamino)-7-(1-phenylethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID90389531
Molecular FormulaC32H29ClN2O3
Molecular Weight525.05 g/mol
Exact Mass524.19
IUPAC Name5'-chloro-3'-(diethylamino)-7-(1-phenylethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1c(Cl)cccc1C21OC(=O)c2c(NC(C)c3ccccc3)cccc21
InChIInChI=1S/C32H29ClN2O3/c1-4-35(5-2)22-17-18-23-28(19-22)37-30-25(14-9-15-26(30)33)32(23)24-13-10-16-27(29(24)31(36)38-32)34-20(3)21-11-7-6-8-12-21/h6-20,34H,4-5H2,1-3H3
InChIKeyGZCXPLPQYZJFSF-UHFFFAOYSA-N
XLogP7.93
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5'-chloro-3'-(diethylamino)-7-(1-phenylethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 5'-chloro-3'-(diethylamino)-7-(1-phenylethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 90389531) is 5'-chloro-3'-(diethylamino)-7-(1-phenylethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 5'-chloro-3'-(diethylamino)-7-(1-phenylethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 5'-chloro-3'-(diethylamino)-7-(1-phenylethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1c(Cl)cccc1C21OC(=O)c2c(NC(C)c3ccccc3)cccc21.
What is the InChIKey of 5'-chloro-3'-(diethylamino)-7-(1-phenylethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is GZCXPLPQYZJFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN2O3/c1-4-35(5-2)22-17-18-23-28(19-22)37-30-25(14-9-15-26(30)33)32(23)24-13-10-16-27(29(24)31(36)38-32)34-20(3)21-11-7-6-8-12-21/h6-20,34H,4-5H2,1-3H3.
What are the key properties of 5'-chloro-3'-(diethylamino)-7-(1-phenylethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
5'-chloro-3'-(diethylamino)-7-(1-phenylethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 525.05 g/mol, XLogP of 7.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-chloro-3'-(diethylamino)-7-(1-phenylethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 90389531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).