4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

C21H21N3O6 — CID 16580580

IUPAC4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCn1cc(/C=C/C(=O)OCCCCN2C(=O)c3ccccc3C2=O)c(=O)n(C)c1=O
InChIInChI=1S/C21H21N3O6/c1-22-13-14(18(26)23(2)21(22)29)9-10-17(25)30-12-6-5-11-24-19(27)15-7-3-4-8-16(15)20(24)28/h3-4,7-10,13H,5-6,11-12H2,1-2H3/b10-9+
InChIKeyVKLWHWWXMYEKFE-MDZDMXLPSA-N
MW411.41 g/mol
LogP0.72
Rot. Bonds7

About 4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (PubChem CID 16580580) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
PubChem CID16580580
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCn1cc(/C=C/C(=O)OCCCCN2C(=O)c3ccccc3C2=O)c(=O)n(C)c1=O
InChIInChI=1S/C21H21N3O6/c1-22-13-14(18(26)23(2)21(22)29)9-10-17(25)30-12-6-5-11-24-19(27)15-7-3-4-8-16(15)20(24)28/h3-4,7-10,13H,5-6,11-12H2,1-2H3/b10-9+
InChIKeyVKLWHWWXMYEKFE-MDZDMXLPSA-N
XLogP0.72
TPSA107.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (CID 16580580) is 4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is Cn1cc(/C=C/C(=O)OCCCCN2C(=O)c3ccccc3C2=O)c(=O)n(C)c1=O.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The InChIKey is VKLWHWWXMYEKFE-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-22-13-14(18(26)23(2)21(22)29)9-10-17(25)30-12-6-5-11-24-19(27)15-7-3-4-8-16(15)20(24)28/h3-4,7-10,13H,5-6,11-12H2,1-2H3/b10-9+.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate has a molecular weight of 411.41 g/mol, XLogP of 0.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 16580580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).