3',6'-dihydroxy-2-[(2-hydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one;ethane

C31H30N2O5 — CID 159045436

IUPAC3',6'-dihydroxy-2-[(2-hydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one;ethane
SMILESCC.CC.O=C1c2ccccc2C2(c3ccc(O)cc3Oc3cc(O)ccc32)N1N=Cc1ccccc1O
InChIInChI=1S/C27H18N2O5.2C2H6/c30-17-9-11-21-24(13-17)34-25-14-18(31)10-12-22(25)27(21)20-7-3-2-6-19(20)26(33)29(27)28-15-16-5-1-4-8-23(16)32;2*1-2/h1-15,30-32H;2*1-2H3
InChIKeyJWPARBHAGLUMDG-UHFFFAOYSA-N
MW510.59 g/mol
LogP6.74
Rot. Bonds2

About 3',6'-dihydroxy-2-[(2-hydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one;ethane

3',6'-dihydroxy-2-[(2-hydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one;ethane (PubChem CID 159045436) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is 3',6'-dihydroxy-2-[(2-hydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one;ethane.

Molecular Properties

Compound Name3',6'-dihydroxy-2-[(2-hydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one;ethane
PubChem CID159045436
Molecular FormulaC31H30N2O5
Molecular Weight510.59 g/mol
Exact Mass510.22
IUPAC Name3',6'-dihydroxy-2-[(2-hydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one;ethane
SMILESCC.CC.O=C1c2ccccc2C2(c3ccc(O)cc3Oc3cc(O)ccc32)N1N=Cc1ccccc1O
InChIInChI=1S/C27H18N2O5.2C2H6/c30-17-9-11-21-24(13-17)34-25-14-18(31)10-12-22(25)27(21)20-7-3-2-6-19(20)26(33)29(27)28-15-16-5-1-4-8-23(16)32;2*1-2/h1-15,30-32H;2*1-2H3
InChIKeyJWPARBHAGLUMDG-UHFFFAOYSA-N
XLogP6.74
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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
2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one
CID 154592093
3',6'-dihydroxy-2-[(E)-(2-nitrophenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 91668210
3',6'-bis(diethylamino)-2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 139078956
3',6'-dihydroxy-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 135637383
3',6'-bis(diethylamino)-2-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 177476905
3',6'-dihydroxy-2-[(E)-1,3-thiazol-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 172929280
2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]benzonitrile
CID 177419626
3',6'-dihydroxy-2-(2-hydroxyanilino)spiro[isoindole-3,9'-xanthene]-1-one
CID 155404558
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
2-benzyl-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one
CID 44723599
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

Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxy-2-[(2-hydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one;ethane?
The IUPAC name of 3',6'-dihydroxy-2-[(2-hydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one;ethane (CID 159045436) is 3',6'-dihydroxy-2-[(2-hydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one;ethane.
What is the SMILES notation for 3',6'-dihydroxy-2-[(2-hydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one;ethane?
The canonical SMILES for 3',6'-dihydroxy-2-[(2-hydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one;ethane is CC.CC.O=C1c2ccccc2C2(c3ccc(O)cc3Oc3cc(O)ccc32)N1N=Cc1ccccc1O.
What is the InChIKey of 3',6'-dihydroxy-2-[(2-hydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one;ethane?
The InChIKey is JWPARBHAGLUMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O5.2C2H6/c30-17-9-11-21-24(13-17)34-25-14-18(31)10-12-22(25)27(21)20-7-3-2-6-19(20)26(33)29(27)28-15-16-5-1-4-8-23(16)32;2*1-2/h1-15,30-32H;2*1-2H3.
What are the key properties of 3',6'-dihydroxy-2-[(2-hydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one;ethane?
3',6'-dihydroxy-2-[(2-hydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one;ethane has a molecular weight of 510.59 g/mol, XLogP of 6.74, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dihydroxy-2-[(2-hydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one;ethane is sourced from PubChem (CID 159045436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).