3'-(4-amino-N-methylanilino)-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane

C29H26N2O4 — CID 143870788

IUPAC3'-(4-amino-N-methylanilino)-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane
SMILESCC.CN(c1ccc(N)cc1)c1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C27H20N2O4.C2H6/c1-29(17-8-6-16(28)7-9-17)18-10-12-22-24(14-18)32-25-15-19(30)11-13-23(25)27(22)21-5-3-2-4-20(21)26(31)33-27;1-2/h2-15,30H,28H2,1H3;1-2H3
InChIKeyHRUZFOZSDVOIHA-UHFFFAOYSA-N
MW466.54 g/mol
LogP6.34
Rot. Bonds2

About 3'-(4-amino-N-methylanilino)-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane

3'-(4-amino-N-methylanilino)-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane (PubChem CID 143870788) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is 3'-(4-amino-N-methylanilino)-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane.

Molecular Properties

Compound Name3'-(4-amino-N-methylanilino)-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane
PubChem CID143870788
Molecular FormulaC29H26N2O4
Molecular Weight466.54 g/mol
Exact Mass466.19
IUPAC Name3'-(4-amino-N-methylanilino)-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane
SMILESCC.CN(c1ccc(N)cc1)c1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C27H20N2O4.C2H6/c1-29(17-8-6-16(28)7-9-17)18-10-12-22-24(14-18)32-25-15-19(30)11-13-23(25)27(22)21-5-3-2-4-20(21)26(31)33-27;1-2/h2-15,30H,28H2,1H3;1-2H3
InChIKeyHRUZFOZSDVOIHA-UHFFFAOYSA-N
XLogP6.34
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane
CID 158025143
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
amino dihydrogen phosphite;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174660209
3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
sodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol;hydride
CID 175533354
3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane;methane;propane
CID 164984013
4-(2-aminoethyl)phenol;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 66603289

Frequently Asked Questions

What is the IUPAC name of 3'-(4-amino-N-methylanilino)-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane?
The IUPAC name of 3'-(4-amino-N-methylanilino)-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane (CID 143870788) is 3'-(4-amino-N-methylanilino)-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane.
What is the SMILES notation for 3'-(4-amino-N-methylanilino)-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane?
The canonical SMILES for 3'-(4-amino-N-methylanilino)-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane is CC.CN(c1ccc(N)cc1)c1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of 3'-(4-amino-N-methylanilino)-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane?
The InChIKey is HRUZFOZSDVOIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O4.C2H6/c1-29(17-8-6-16(28)7-9-17)18-10-12-22-24(14-18)32-25-15-19(30)11-13-23(25)27(22)21-5-3-2-4-20(21)26(31)33-27;1-2/h2-15,30H,28H2,1H3;1-2H3.
What are the key properties of 3'-(4-amino-N-methylanilino)-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane?
3'-(4-amino-N-methylanilino)-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane has a molecular weight of 466.54 g/mol, XLogP of 6.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(4-amino-N-methylanilino)-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane is sourced from PubChem (CID 143870788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).