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

C30H25ClN2O3 — CID 40737025

IUPAC(3S)-2'-(3-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1ccc(Nc3cccc(Cl)c3)cc1[C@@]21OC(=O)c2ccccc21
InChIInChI=1S/C30H25ClN2O3/c1-3-33(4-2)22-13-14-25-28(18-22)35-27-15-12-21(32-20-9-7-8-19(31)16-20)17-26(27)30(25)24-11-6-5-10-23(24)29(34)36-30/h5-18,32H,3-4H2,1-2H3/t30-/m0/s1
InChIKeyUPKSVVSFVCGYRC-PMERELPUSA-N
MW496.99 g/mol
LogP7.50
Rot. Bonds5

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

(3S)-2'-(3-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 40737025) has the molecular formula C30H25ClN2O3 and a molecular weight of 496.99 g/mol. Its IUPAC name is (3S)-2'-(3-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name(3S)-2'-(3-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID40737025
Molecular FormulaC30H25ClN2O3
Molecular Weight496.99 g/mol
Exact Mass496.16
IUPAC Name(3S)-2'-(3-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1ccc(Nc3cccc(Cl)c3)cc1[C@@]21OC(=O)c2ccccc21
InChIInChI=1S/C30H25ClN2O3/c1-3-33(4-2)22-13-14-25-28(18-22)35-27-15-12-21(32-20-9-7-8-19(31)16-20)17-26(27)30(25)24-11-6-5-10-23(24)29(34)36-30/h5-18,32H,3-4H2,1-2H3/t30-/m0/s1
InChIKeyUPKSVVSFVCGYRC-PMERELPUSA-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

2'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15597022
(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
(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
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
2'-anilino-6'-(diethylamino)-3'-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140525779
6'-(diethylamino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139704929

Frequently Asked Questions

What is the IUPAC name of (3S)-2'-(3-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of (3S)-2'-(3-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 40737025) is (3S)-2'-(3-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for (3S)-2'-(3-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for (3S)-2'-(3-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1ccc(Nc3cccc(Cl)c3)cc1[C@@]21OC(=O)c2ccccc21.
What is the InChIKey of (3S)-2'-(3-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is UPKSVVSFVCGYRC-PMERELPUSA-N. The full InChI is InChI=1S/C30H25ClN2O3/c1-3-33(4-2)22-13-14-25-28(18-22)35-27-15-12-21(32-20-9-7-8-19(31)16-20)17-26(27)30(25)24-11-6-5-10-23(24)29(34)36-30/h5-18,32H,3-4H2,1-2H3/t30-/m0/s1.
What are the key properties of (3S)-2'-(3-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
(3S)-2'-(3-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 (3S)-2'-(3-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 40737025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).