2-(2-hydroxyethyl)-5-[(Z)-4-[1-(2-hydroxyethyl)-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylidenebut-3-enoyl]isoindole-1,3-dione

C22H20N2O7 — CID 130374706

IUPAC2-(2-hydroxyethyl)-5-[(Z)-4-[1-(2-hydroxyethyl)-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylidenebut-3-enoyl]isoindole-1,3-dione
SMILESC=C(/C=C\C1=C(C)C(=O)N(CCO)C1=O)C(=O)c1ccc2c(c1)C(=O)N(CCO)C2=O
InChIInChI=1S/C22H20N2O7/c1-12(3-5-15-13(2)19(28)23(7-9-25)20(15)29)18(27)14-4-6-16-17(11-14)22(31)24(8-10-26)21(16)30/h3-6,11,25-26H,1,7-10H2,2H3/b5-3-
InChIKeyWERDXNJKVSCLRH-HYXAFXHYSA-N
MW424.41 g/mol
LogP0.25
Rot. Bonds8

About 2-(2-hydroxyethyl)-5-[(Z)-4-[1-(2-hydroxyethyl)-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylidenebut-3-enoyl]isoindole-1,3-dione

2-(2-hydroxyethyl)-5-[(Z)-4-[1-(2-hydroxyethyl)-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylidenebut-3-enoyl]isoindole-1,3-dione (PubChem CID 130374706) has the molecular formula C22H20N2O7 and a molecular weight of 424.41 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-5-[(Z)-4-[1-(2-hydroxyethyl)-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylidenebut-3-enoyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-5-[(Z)-4-[1-(2-hydroxyethyl)-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylidenebut-3-enoyl]isoindole-1,3-dione
PubChem CID130374706
Molecular FormulaC22H20N2O7
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Name2-(2-hydroxyethyl)-5-[(Z)-4-[1-(2-hydroxyethyl)-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylidenebut-3-enoyl]isoindole-1,3-dione
SMILESC=C(/C=C\C1=C(C)C(=O)N(CCO)C1=O)C(=O)c1ccc2c(c1)C(=O)N(CCO)C2=O
InChIInChI=1S/C22H20N2O7/c1-12(3-5-15-13(2)19(28)23(7-9-25)20(15)29)18(27)14-4-6-16-17(11-14)22(31)24(8-10-26)21(16)30/h3-6,11,25-26H,1,7-10H2,2H3/b5-3-
InChIKeyWERDXNJKVSCLRH-HYXAFXHYSA-N
XLogP0.25
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(2-hydroxyethyl)isoindole-1,3-dione
CID 13321636
2-(2-hydroxyethyl)-5-prop-1-ynylisoindole-1,3-dione
CID 67477607
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803
N-(4-amino-3,5-dichlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 27160971
2-[[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 5221354
2-butyl-N-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carboxamide
CID 78783512
5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;2-(2-hydroxyethyl)-5-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 159596878
4-(1,3-dioxo-2-propylisoindole-5-carbonyl)benzoic acid
CID 755791
2-butyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 87043310
benzene-1,3,5-triol;2-(2-hydroxyethyl)isoindole-1,3-dione
CID 139145891
2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 3638476
2-octadecyl-5-[2-[[5-(2-octadecyl-1,3-dioxoisoindole-5-carbonyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 59475379

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-5-[(Z)-4-[1-(2-hydroxyethyl)-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylidenebut-3-enoyl]isoindole-1,3-dione?
The IUPAC name of 2-(2-hydroxyethyl)-5-[(Z)-4-[1-(2-hydroxyethyl)-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylidenebut-3-enoyl]isoindole-1,3-dione (CID 130374706) is 2-(2-hydroxyethyl)-5-[(Z)-4-[1-(2-hydroxyethyl)-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylidenebut-3-enoyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2-hydroxyethyl)-5-[(Z)-4-[1-(2-hydroxyethyl)-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylidenebut-3-enoyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2-hydroxyethyl)-5-[(Z)-4-[1-(2-hydroxyethyl)-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylidenebut-3-enoyl]isoindole-1,3-dione is C=C(/C=C\C1=C(C)C(=O)N(CCO)C1=O)C(=O)c1ccc2c(c1)C(=O)N(CCO)C2=O.
What is the InChIKey of 2-(2-hydroxyethyl)-5-[(Z)-4-[1-(2-hydroxyethyl)-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylidenebut-3-enoyl]isoindole-1,3-dione?
The InChIKey is WERDXNJKVSCLRH-HYXAFXHYSA-N. The full InChI is InChI=1S/C22H20N2O7/c1-12(3-5-15-13(2)19(28)23(7-9-25)20(15)29)18(27)14-4-6-16-17(11-14)22(31)24(8-10-26)21(16)30/h3-6,11,25-26H,1,7-10H2,2H3/b5-3-.
What are the key properties of 2-(2-hydroxyethyl)-5-[(Z)-4-[1-(2-hydroxyethyl)-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylidenebut-3-enoyl]isoindole-1,3-dione?
2-(2-hydroxyethyl)-5-[(Z)-4-[1-(2-hydroxyethyl)-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylidenebut-3-enoyl]isoindole-1,3-dione has a molecular weight of 424.41 g/mol, XLogP of 0.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-5-[(Z)-4-[1-(2-hydroxyethyl)-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylidenebut-3-enoyl]isoindole-1,3-dione is sourced from PubChem (CID 130374706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).