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

C30H26N2O3 — CID 86306490

IUPAC(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1ccc(Nc3ccccc3)cc1[C@@]21OC(=O)c2ccccc21
InChIInChI=1S/C30H26N2O3/c1-3-32(4-2)22-15-16-25-28(19-22)34-27-17-14-21(31-20-10-6-5-7-11-20)18-26(27)30(25)24-13-9-8-12-23(24)29(33)35-30/h5-19,31H,3-4H2,1-2H3/t30-/m0/s1
InChIKeySVTBGPICDZDBFU-PMERELPUSA-N
MW462.55 g/mol
LogP6.84
Rot. Bonds5

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

(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 86306490) has the molecular formula C30H26N2O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is (3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID86306490
Molecular FormulaC30H26N2O3
Molecular Weight462.55 g/mol
Exact Mass462.19
IUPAC Name(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1ccc(Nc3ccccc3)cc1[C@@]21OC(=O)c2ccccc21
InChIInChI=1S/C30H26N2O3/c1-3-32(4-2)22-15-16-25-28(19-22)34-27-17-14-21(31-20-10-6-5-7-11-20)18-26(27)30(25)24-13-9-8-12-23(24)29(33)35-30/h5-19,31H,3-4H2,1-2H3/t30-/m0/s1
InChIKeySVTBGPICDZDBFU-PMERELPUSA-N
XLogP6.84
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15597022
(3S)-2'-(3-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 40737025
(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
ethyl 2'-anilino-6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
CID 21156051
2'-anilino-6'-(diethylamino)-3'-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140525779
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
6'-[ethyl(3-methylbutyl)amino]-2'-(4-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139620223
6'-(diethylamino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139704929
6'-(N-ethyl-2-methylanilino)-2'-[4-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139833520
2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139643327

Frequently Asked Questions

What is the IUPAC name of (3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of (3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 86306490) is (3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for (3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for (3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1ccc(Nc3ccccc3)cc1[C@@]21OC(=O)c2ccccc21.
What is the InChIKey of (3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is SVTBGPICDZDBFU-PMERELPUSA-N. The full InChI is InChI=1S/C30H26N2O3/c1-3-32(4-2)22-15-16-25-28(19-22)34-27-17-14-21(31-20-10-6-5-7-11-20)18-26(27)30(25)24-13-9-8-12-23(24)29(33)35-30/h5-19,31H,3-4H2,1-2H3/t30-/m0/s1.
What are the key properties of (3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 462.55 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 86306490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).