2'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C30H25ClN2O3 — CID 15597022

IUPAC2'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1ccc(Nc3ccc(Cl)cc3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C30H25ClN2O3/c1-3-33(4-2)22-14-15-25-28(18-22)35-27-16-13-21(32-20-11-9-19(31)10-12-20)17-26(27)30(25)24-8-6-5-7-23(24)29(34)36-30/h5-18,32H,3-4H2,1-2H3
InChIKeyPTZIJKIKQWYIGO-UHFFFAOYSA-N
MW496.99 g/mol
LogP7.50
Rot. Bonds5

About 2'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one

2'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 15597022) has the molecular formula C30H25ClN2O3 and a molecular weight of 496.99 g/mol. Its IUPAC name is 2'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID15597022
Molecular FormulaC30H25ClN2O3
Molecular Weight496.99 g/mol
Exact Mass496.16
IUPAC Name2'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1ccc(Nc3ccc(Cl)cc3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C30H25ClN2O3/c1-3-33(4-2)22-14-15-25-28(18-22)35-27-16-13-21(32-20-11-9-19(31)10-12-20)17-26(27)30(25)24-8-6-5-7-23(24)29(34)36-30/h5-18,32H,3-4H2,1-2H3
InChIKeyPTZIJKIKQWYIGO-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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Related Compounds

(3S)-2'-(3-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 40737025
(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 86306490
(3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360871
3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11422222
6'-(diethylamino)-2'-(2-ethoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647861
methyl 2-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]benzoate
CID 15176948
2',4'-dichloro-6'-[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496089
6'-[ethyl(3-methylbutyl)amino]-2'-(4-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139620223
3'-chloro-6'-[4-[methyl(propyl)amino]anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496104
6'-[bis(2-methylpropyl)amino]-2'-(4-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703291
(3S)-2'-amino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360846
ethyl 2'-anilino-6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
CID 21156051

Frequently Asked Questions

What is the IUPAC name of 2'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 15597022) is 2'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1ccc(Nc3ccc(Cl)cc3)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 2'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is PTZIJKIKQWYIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN2O3/c1-3-33(4-2)22-14-15-25-28(18-22)35-27-16-13-21(32-20-11-9-19(31)10-12-20)17-26(27)30(25)24-8-6-5-7-23(24)29(34)36-30/h5-18,32H,3-4H2,1-2H3.
What are the key properties of 2'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
2'-(4-chloroanilino)-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'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 15597022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).