dimethyl 2-[[4-[1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl]oxyphenyl]methylidene]propanedioate

C30H32N2O8 — CID 19003282

IUPACdimethyl 2-[[4-[1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl]oxyphenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(C2CC(C)(C)NC(C)(C)C2)C3=O)cc1)C(=O)OC
InChIInChI=1S/C30H32N2O8/c1-29(2)15-19(16-30(3,4)31-29)32-24(33)21-12-9-18(14-22(21)25(32)34)26(35)40-20-10-7-17(8-11-20)13-23(27(36)38-5)28(37)39-6/h7-14,19,31H,15-16H2,1-6H3
InChIKeyYCIMCLOAUBWIQD-UHFFFAOYSA-N
MW548.59 g/mol
LogP3.54
Rot. Bonds6

About dimethyl 2-[[4-[1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl]oxyphenyl]methylidene]propanedioate

dimethyl 2-[[4-[1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl]oxyphenyl]methylidene]propanedioate (PubChem CID 19003282) has the molecular formula C30H32N2O8 and a molecular weight of 548.59 g/mol. Its IUPAC name is dimethyl 2-[[4-[1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl]oxyphenyl]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[4-[1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl]oxyphenyl]methylidene]propanedioate
PubChem CID19003282
Molecular FormulaC30H32N2O8
Molecular Weight548.59 g/mol
Exact Mass548.22
IUPAC Namedimethyl 2-[[4-[1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl]oxyphenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(C2CC(C)(C)NC(C)(C)C2)C3=O)cc1)C(=O)OC
InChIInChI=1S/C30H32N2O8/c1-29(2)15-19(16-30(3,4)31-29)32-24(33)21-12-9-18(14-22(21)25(32)34)26(35)40-20-10-7-17(8-11-20)13-23(27(36)38-5)28(37)39-6/h7-14,19,31H,15-16H2,1-6H3
InChIKeyYCIMCLOAUBWIQD-UHFFFAOYSA-N
XLogP3.54
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-[1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl]oxyphenyl]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[4-[1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl]oxyphenyl]methylidene]propanedioate (CID 19003282) is dimethyl 2-[[4-[1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl]oxyphenyl]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[4-[1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl]oxyphenyl]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[4-[1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl]oxyphenyl]methylidene]propanedioate is COC(=O)C(=Cc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(C2CC(C)(C)NC(C)(C)C2)C3=O)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[4-[1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl]oxyphenyl]methylidene]propanedioate?
The InChIKey is YCIMCLOAUBWIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O8/c1-29(2)15-19(16-30(3,4)31-29)32-24(33)21-12-9-18(14-22(21)25(32)34)26(35)40-20-10-7-17(8-11-20)13-23(27(36)38-5)28(37)39-6/h7-14,19,31H,15-16H2,1-6H3.
What are the key properties of dimethyl 2-[[4-[1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl]oxyphenyl]methylidene]propanedioate?
dimethyl 2-[[4-[1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl]oxyphenyl]methylidene]propanedioate has a molecular weight of 548.59 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-[1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl]oxyphenyl]methylidene]propanedioate is sourced from PubChem (CID 19003282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).