2'-anilino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C30H25ClN2O3 — CID 3753807

IUPAC2'-anilino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(Cl)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C30H25ClN2O3/c1-3-33(4-2)20-14-15-23-27(16-20)35-28-18-25(31)26(32-19-10-6-5-7-11-19)17-24(28)30(23)22-13-9-8-12-21(22)29(34)36-30/h5-18,32H,3-4H2,1-2H3
InChIKeyMWQVWKAVNPGBJR-UHFFFAOYSA-N
MW496.99 g/mol
LogP7.50
Rot. Bonds5

About 2'-anilino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one

2'-anilino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 3753807) has the molecular formula C30H25ClN2O3 and a molecular weight of 496.99 g/mol. Its IUPAC name is 2'-anilino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2'-anilino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID3753807
Molecular FormulaC30H25ClN2O3
Molecular Weight496.99 g/mol
Exact Mass496.16
IUPAC Name2'-anilino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(Cl)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C30H25ClN2O3/c1-3-33(4-2)20-14-15-23-27(16-20)35-28-18-25(31)26(32-19-10-6-5-7-11-19)17-24(28)30(23)22-13-9-8-12-21(22)29(34)36-30/h5-18,32H,3-4H2,1-2H3
InChIKeyMWQVWKAVNPGBJR-UHFFFAOYSA-N
XLogP7.50
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.99
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2'-anilino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2'-anilino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 3753807) is 2'-anilino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2'-anilino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2'-anilino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(Cl)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 2'-anilino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is MWQVWKAVNPGBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN2O3/c1-3-33(4-2)20-14-15-23-27(16-20)35-28-18-25(31)26(32-19-10-6-5-7-11-19)17-24(28)30(23)22-13-9-8-12-21(22)29(34)36-30/h5-18,32H,3-4H2,1-2H3.
What are the key properties of 2'-anilino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
2'-anilino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 496.99 g/mol, XLogP of 7.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-anilino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 3753807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).