2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one

C31H27N3O5 — CID 154592093

IUPAC2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc(C=NN2C(=O)c3ccccc3C23c2ccc(O)cc2Oc2cc(O)ccc23)c(O)c1
InChIInChI=1S/C31H27N3O5/c1-3-33(4-2)20-10-9-19(27(37)15-20)18-32-34-30(38)23-7-5-6-8-24(23)31(34)25-13-11-21(35)16-28(25)39-29-17-22(36)12-14-26(29)31/h5-18,35-37H,3-4H2,1-2H3
InChIKeyRUSLUFPLDLXJJV-UHFFFAOYSA-N
MW521.57 g/mol
LogP5.54
Rot. Bonds5

About 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one

2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 154592093) has the molecular formula C31H27N3O5 and a molecular weight of 521.57 g/mol. Its IUPAC name is 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one
PubChem CID154592093
Molecular FormulaC31H27N3O5
Molecular Weight521.57 g/mol
Exact Mass521.20
IUPAC Name2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc(C=NN2C(=O)c3ccccc3C23c2ccc(O)cc2Oc2cc(O)ccc23)c(O)c1
InChIInChI=1S/C31H27N3O5/c1-3-33(4-2)20-10-9-19(27(37)15-20)18-32-34-30(38)23-7-5-6-8-24(23)31(34)25-13-11-21(35)16-28(25)39-29-17-22(36)12-14-26(29)31/h5-18,35-37H,3-4H2,1-2H3
InChIKeyRUSLUFPLDLXJJV-UHFFFAOYSA-N
XLogP5.54
TPSA105.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one
CID 172953338
3',6'-bis(diethylamino)-2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 139078956
3',6'-bis(diethylamino)-2-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 177476905
3',6'-dihydroxy-2-[(2-hydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one;ethane
CID 159045436
3',6'-dihydroxy-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 135637383
2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]benzonitrile
CID 177419626
2-[(E)-[4-(N-[4-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]phenyl]anilino)phenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 177428421
6-[4-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]-3-hydroxyphenoxy]-2-butylbenzo[de]isoquinoline-1,3-dione
CID 177439306
3',6'-bis(diethylamino)-2-[(E)-pyridin-1-ium-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 146168928
3',6'-bis(diethylamino)-2-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-thione
CID 177452374
3'-(diethylamino)-2-[(E)-2-(2-hydroxyphenyl)iminoethylideneamino]-6'-methylspiro[isoindole-3,9'-xanthene]-1-one
CID 136503971
3',6'-dihydroxy-2-[(E)-(2-nitrophenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 91668210

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one (CID 154592093) is 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one is CCN(CC)c1ccc(C=NN2C(=O)c3ccccc3C23c2ccc(O)cc2Oc2cc(O)ccc23)c(O)c1.
What is the InChIKey of 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is RUSLUFPLDLXJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O5/c1-3-33(4-2)20-10-9-19(27(37)15-20)18-32-34-30(38)23-7-5-6-8-24(23)31(34)25-13-11-21(35)16-28(25)39-29-17-22(36)12-14-26(29)31/h5-18,35-37H,3-4H2,1-2H3.
What are the key properties of 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one?
2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 521.57 g/mol, XLogP of 5.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 154592093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).