(2,5-dioxopyrrolidin-1-yl) acetate;2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate

C32H32N3O7- — CID 159685646

IUPAC(2,5-dioxopyrrolidin-1-yl) acetate;2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate
SMILESCC(=O)ON1C(=O)CCC1=O.CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)[O-])c-2cc1C
InChIInChI=1S/C26H26N2O3.C6H7NO4/c1-5-27-21-13-23-19(11-15(21)3)25(17-9-7-8-10-18(17)26(29)30)20-12-16(4)22(28-6-2)14-24(20)31-23;1-4(8)11-7-5(9)2-3-6(7)10/h7-14,27H,5-6H2,1-4H3,(H,29,30);2-3H2,1H3/p-1/b28-22+;
InChIKeyMVTJWQLPBKBTIN-GVWDPOEBSA-M
MW570.62 g/mol
LogP4.15
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) acetate;2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate

(2,5-dioxopyrrolidin-1-yl) acetate;2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate (PubChem CID 159685646) has the molecular formula C32H32N3O7- and a molecular weight of 570.62 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) acetate;2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) acetate;2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate
PubChem CID159685646
Molecular FormulaC32H32N3O7-
Molecular Weight570.62 g/mol
Exact Mass570.22
IUPAC Name(2,5-dioxopyrrolidin-1-yl) acetate;2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate
SMILESCC(=O)ON1C(=O)CCC1=O.CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)[O-])c-2cc1C
InChIInChI=1S/C26H26N2O3.C6H7NO4/c1-5-27-21-13-23-19(11-15(21)3)25(17-9-7-8-10-18(17)26(29)30)20-12-16(4)22(28-6-2)14-24(20)31-23;1-4(8)11-7-5(9)2-3-6(7)10/h7-14,27H,5-6H2,1-4H3,(H,29,30);2-3H2,1H3/p-1/b28-22+;
InChIKeyMVTJWQLPBKBTIN-GVWDPOEBSA-M
XLogP4.15
TPSA141.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.62
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzene-1,3-dicarboxylate
CID 101338821
methyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate;hydrochloride
CID 90471804
4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid
CID 4061206
[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 122632683
(2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate
CID 87618385
[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 145172301
9-(2-ethoxyphenyl)-N-ethyl-6-ethylimino-2,7-dimethylxanthen-3-amine
CID 129014576
2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid
CID 144836869
methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate
CID 58640833
bis(ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate);5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-2-[4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid
CID 170854106
benzyl 6-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate
CID 102005998
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate;hydrochloride
CID 70468877

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) acetate;2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) acetate;2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate (CID 159685646) is (2,5-dioxopyrrolidin-1-yl) acetate;2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) acetate;2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) acetate;2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate is CC(=O)ON1C(=O)CCC1=O.CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)[O-])c-2cc1C.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) acetate;2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate?
The InChIKey is MVTJWQLPBKBTIN-GVWDPOEBSA-M. The full InChI is InChI=1S/C26H26N2O3.C6H7NO4/c1-5-27-21-13-23-19(11-15(21)3)25(17-9-7-8-10-18(17)26(29)30)20-12-16(4)22(28-6-2)14-24(20)31-23;1-4(8)11-7-5(9)2-3-6(7)10/h7-14,27H,5-6H2,1-4H3,(H,29,30);2-3H2,1H3/p-1/b28-22+;.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) acetate;2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate?
(2,5-dioxopyrrolidin-1-yl) acetate;2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate has a molecular weight of 570.62 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) acetate;2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate is sourced from PubChem (CID 159685646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).