3'-(diethylamino)-2-[(E)-2-(2-hydroxyphenyl)iminoethylideneamino]-6'-methylspiro[isoindole-3,9'-xanthene]-1-one

C33H30N4O3 — CID 136503971

IUPAC3'-(diethylamino)-2-[(E)-2-(2-hydroxyphenyl)iminoethylideneamino]-6'-methylspiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(C)ccc1C21c2ccccc2C(=O)N1/N=C/C=N/c1ccccc1O
InChIInChI=1S/C33H30N4O3/c1-4-36(5-2)23-15-17-27-31(21-23)40-30-20-22(3)14-16-26(30)33(27)25-11-7-6-10-24(25)32(39)37(33)35-19-18-34-28-12-8-9-13-29(28)38/h6-21,38H,4-5H2,1-3H3/b34-18+,35-19+
InChIKeyLNKQWGIVKRGGOR-WKCPDWHCSA-N
MW530.63 g/mol
LogP6.79
Rot. Bonds6

About 3'-(diethylamino)-2-[(E)-2-(2-hydroxyphenyl)iminoethylideneamino]-6'-methylspiro[isoindole-3,9'-xanthene]-1-one

3'-(diethylamino)-2-[(E)-2-(2-hydroxyphenyl)iminoethylideneamino]-6'-methylspiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 136503971) has the molecular formula C33H30N4O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is 3'-(diethylamino)-2-[(E)-2-(2-hydroxyphenyl)iminoethylideneamino]-6'-methylspiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3'-(diethylamino)-2-[(E)-2-(2-hydroxyphenyl)iminoethylideneamino]-6'-methylspiro[isoindole-3,9'-xanthene]-1-one
PubChem CID136503971
Molecular FormulaC33H30N4O3
Molecular Weight530.63 g/mol
Exact Mass530.23
IUPAC Name3'-(diethylamino)-2-[(E)-2-(2-hydroxyphenyl)iminoethylideneamino]-6'-methylspiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(C)ccc1C21c2ccccc2C(=O)N1/N=C/C=N/c1ccccc1O
InChIInChI=1S/C33H30N4O3/c1-4-36(5-2)23-15-17-27-31(21-23)40-30-20-22(3)14-16-26(30)33(27)25-11-7-6-10-24(25)32(39)37(33)35-19-18-34-28-12-8-9-13-29(28)38/h6-21,38H,4-5H2,1-3H3/b34-18+,35-19+
InChIKeyLNKQWGIVKRGGOR-WKCPDWHCSA-N
XLogP6.79
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3',6'-bis(diethylamino)-2-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 177476905
3',6'-bis(diethylamino)-2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 139078956
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
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
3',6'-bis(diethylamino)-2-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]spiro[isoindole-3,9'-xanthene]-1-one
CID 177479558
3',6'-bis(diethylamino)-2-[(E)-pyridin-1-ium-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 146168928
2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]benzonitrile
CID 177419626
N,N'-bis[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]oxamide
CID 101429831
(E)-3-[4-[[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]-N-methylanilino]prop-2-enenitrile
CID 178180590
N'-(diaminomethyl)-3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-carboximidamide
CID 154033394
3',6'-bis(diethylamino)-2-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-thione
CID 177452374

Frequently Asked Questions

What is the IUPAC name of 3'-(diethylamino)-2-[(E)-2-(2-hydroxyphenyl)iminoethylideneamino]-6'-methylspiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 3'-(diethylamino)-2-[(E)-2-(2-hydroxyphenyl)iminoethylideneamino]-6'-methylspiro[isoindole-3,9'-xanthene]-1-one (CID 136503971) is 3'-(diethylamino)-2-[(E)-2-(2-hydroxyphenyl)iminoethylideneamino]-6'-methylspiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 3'-(diethylamino)-2-[(E)-2-(2-hydroxyphenyl)iminoethylideneamino]-6'-methylspiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 3'-(diethylamino)-2-[(E)-2-(2-hydroxyphenyl)iminoethylideneamino]-6'-methylspiro[isoindole-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(C)ccc1C21c2ccccc2C(=O)N1/N=C/C=N/c1ccccc1O.
What is the InChIKey of 3'-(diethylamino)-2-[(E)-2-(2-hydroxyphenyl)iminoethylideneamino]-6'-methylspiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is LNKQWGIVKRGGOR-WKCPDWHCSA-N. The full InChI is InChI=1S/C33H30N4O3/c1-4-36(5-2)23-15-17-27-31(21-23)40-30-20-22(3)14-16-26(30)33(27)25-11-7-6-10-24(25)32(39)37(33)35-19-18-34-28-12-8-9-13-29(28)38/h6-21,38H,4-5H2,1-3H3/b34-18+,35-19+.
What are the key properties of 3'-(diethylamino)-2-[(E)-2-(2-hydroxyphenyl)iminoethylideneamino]-6'-methylspiro[isoindole-3,9'-xanthene]-1-one?
3'-(diethylamino)-2-[(E)-2-(2-hydroxyphenyl)iminoethylideneamino]-6'-methylspiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 530.63 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(diethylamino)-2-[(E)-2-(2-hydroxyphenyl)iminoethylideneamino]-6'-methylspiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 136503971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).