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

C28H21ClN2O3 — CID 139686991

IUPAC1'-[N-chloro-3-(dimethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCN(C)c1cccc(N(Cl)c2cccc3c2C2(OC(=O)c4ccccc42)c2ccccc2O3)c1
InChIInChI=1S/C28H21ClN2O3/c1-30(2)18-9-7-10-19(17-18)31(29)23-14-8-16-25-26(23)28(22-13-5-6-15-24(22)33-25)21-12-4-3-11-20(21)27(32)34-28/h3-17H,1-2H3
InChIKeyHQODPKLBTURNOL-UHFFFAOYSA-N
MW468.94 g/mol
LogP6.61
Rot. Bonds3

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

1'-[N-chloro-3-(dimethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139686991) has the molecular formula C28H21ClN2O3 and a molecular weight of 468.94 g/mol. Its IUPAC name is 1'-[N-chloro-3-(dimethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name1'-[N-chloro-3-(dimethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139686991
Molecular FormulaC28H21ClN2O3
Molecular Weight468.94 g/mol
Exact Mass468.12
IUPAC Name1'-[N-chloro-3-(dimethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCN(C)c1cccc(N(Cl)c2cccc3c2C2(OC(=O)c4ccccc42)c2ccccc2O3)c1
InChIInChI=1S/C28H21ClN2O3/c1-30(2)18-9-7-10-19(17-18)31(29)23-14-8-16-25-26(23)28(22-13-5-6-15-24(22)33-25)21-12-4-3-11-20(21)27(32)34-28/h3-17H,1-2H3
InChIKeyHQODPKLBTURNOL-UHFFFAOYSA-N
XLogP6.61
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.94
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane
CID 158025143
3,3-bis[2-(dimethylamino)phenyl]-2-benzofuran-1-one
CID 21244010
1'-[cyclohexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139660828
1',2'-bis(N-(3-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 175711330
1'-amino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139650522
3-[2,4-bis(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one
CID 20523540
6'-(dimethylamino)-2'-(N,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 54258165
3-[2,4-bis(dimethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]-2-benzofuran-1-one
CID 101140245
6'-(dimethylamino)-N,N-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-amine oxide
CID 126580660
3'-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 19829084
6'-(N-methylanilino)-2'-phenylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 20661807
4,6-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70425072

Frequently Asked Questions

What is the IUPAC name of 1'-[N-chloro-3-(dimethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 1'-[N-chloro-3-(dimethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139686991) is 1'-[N-chloro-3-(dimethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 1'-[N-chloro-3-(dimethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 1'-[N-chloro-3-(dimethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one is CN(C)c1cccc(N(Cl)c2cccc3c2C2(OC(=O)c4ccccc42)c2ccccc2O3)c1.
What is the InChIKey of 1'-[N-chloro-3-(dimethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is HQODPKLBTURNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O3/c1-30(2)18-9-7-10-19(17-18)31(29)23-14-8-16-25-26(23)28(22-13-5-6-15-24(22)33-25)21-12-4-3-11-20(21)27(32)34-28/h3-17H,1-2H3.
What are the key properties of 1'-[N-chloro-3-(dimethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
1'-[N-chloro-3-(dimethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 468.94 g/mol, XLogP of 6.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[N-chloro-3-(dimethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139686991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).