trimethyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methylbut-3-ene-1,1,4-tricarboxylate

C19H19NO8 — CID 10992758

IUPACtrimethyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methylbut-3-ene-1,1,4-tricarboxylate
SMILESCOC(=O)/C(=C(\C)CC(C(=O)OC)C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H19NO8/c1-10(9-13(17(23)26-2)18(24)27-3)14(19(25)28-4)20-15(21)11-7-5-6-8-12(11)16(20)22/h5-8,13H,9H2,1-4H3/b14-10-
InChIKeyAICPHZQUQWGNIJ-UVTDQMKNSA-N
MW389.36 g/mol
LogP1.08
Rot. Bonds6

About trimethyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methylbut-3-ene-1,1,4-tricarboxylate

trimethyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methylbut-3-ene-1,1,4-tricarboxylate (PubChem CID 10992758) has the molecular formula C19H19NO8 and a molecular weight of 389.36 g/mol. Its IUPAC name is trimethyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methylbut-3-ene-1,1,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methylbut-3-ene-1,1,4-tricarboxylate
PubChem CID10992758
Molecular FormulaC19H19NO8
Molecular Weight389.36 g/mol
Exact Mass389.11
IUPAC Nametrimethyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methylbut-3-ene-1,1,4-tricarboxylate
SMILESCOC(=O)/C(=C(\C)CC(C(=O)OC)C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H19NO8/c1-10(9-13(17(23)26-2)18(24)27-3)14(19(25)28-4)20-15(21)11-7-5-6-8-12(11)16(20)22/h5-8,13H,9H2,1-4H3/b14-10-
InChIKeyAICPHZQUQWGNIJ-UVTDQMKNSA-N
XLogP1.08
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate
CID 101259042
methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-methoxyprop-2-enoate
CID 820208
dimethyl 2-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-3-(triphenyl-lambda5-phosphanylidene)butanedioate
CID 12996557
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
CID 11096858
ethyl (Z)-2-(1,3-dioxoisoindol-2-yl)but-2-enoate
CID 102164376
2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid
CID 154181112
methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-3-oxopentanoate
CID 100964209
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
CID 91667087
methyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate
CID 96582705
dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate
CID 7590540
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylidenepentanoate
CID 10912681

Frequently Asked Questions

What is the IUPAC name of trimethyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methylbut-3-ene-1,1,4-tricarboxylate?
The IUPAC name of trimethyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methylbut-3-ene-1,1,4-tricarboxylate (CID 10992758) is trimethyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methylbut-3-ene-1,1,4-tricarboxylate.
What is the SMILES notation for trimethyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methylbut-3-ene-1,1,4-tricarboxylate?
The canonical SMILES for trimethyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methylbut-3-ene-1,1,4-tricarboxylate is COC(=O)/C(=C(\C)CC(C(=O)OC)C(=O)OC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of trimethyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methylbut-3-ene-1,1,4-tricarboxylate?
The InChIKey is AICPHZQUQWGNIJ-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H19NO8/c1-10(9-13(17(23)26-2)18(24)27-3)14(19(25)28-4)20-15(21)11-7-5-6-8-12(11)16(20)22/h5-8,13H,9H2,1-4H3/b14-10-.
What are the key properties of trimethyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methylbut-3-ene-1,1,4-tricarboxylate?
trimethyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methylbut-3-ene-1,1,4-tricarboxylate has a molecular weight of 389.36 g/mol, XLogP of 1.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methylbut-3-ene-1,1,4-tricarboxylate is sourced from PubChem (CID 10992758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).