pent-4-enyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-pent-4-enoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate

C24H24N2O8 — CID 102244841

IUPACpent-4-enyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-pent-4-enoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate
SMILESC=CCCCOC(=O)Cn1c(=O)c2cc3c(=O)n(CC(=O)OCCCC=C)c(=O)c3cc2c1=O
InChIInChI=1S/C24H24N2O8/c1-3-5-7-9-33-19(27)13-25-21(29)15-11-17-18(12-16(15)22(25)30)24(32)26(23(17)31)14-20(28)34-10-8-6-4-2/h3-4,11-12H,1-2,5-10,13-14H2
InChIKeyPMYGECRZYZFHLZ-UHFFFAOYSA-N
MW468.46 g/mol
LogP0.93
Rot. Bonds12

About pent-4-enyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-pent-4-enoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate

pent-4-enyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-pent-4-enoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate (PubChem CID 102244841) has the molecular formula C24H24N2O8 and a molecular weight of 468.46 g/mol. Its IUPAC name is pent-4-enyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-pent-4-enoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate.

Molecular Properties

Compound Namepent-4-enyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-pent-4-enoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate
PubChem CID102244841
Molecular FormulaC24H24N2O8
Molecular Weight468.46 g/mol
Exact Mass468.15
IUPAC Namepent-4-enyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-pent-4-enoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate
SMILESC=CCCCOC(=O)Cn1c(=O)c2cc3c(=O)n(CC(=O)OCCCC=C)c(=O)c3cc2c1=O
InChIInChI=1S/C24H24N2O8/c1-3-5-7-9-33-19(27)13-25-21(29)15-11-17-18(12-16(15)22(25)30)24(32)26(23(17)31)14-20(28)34-10-8-6-4-2/h3-4,11-12H,1-2,5-10,13-14H2
InChIKeyPMYGECRZYZFHLZ-UHFFFAOYSA-N
XLogP0.93
TPSA130.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pent-4-enyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-pent-4-enoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate?
The IUPAC name of pent-4-enyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-pent-4-enoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate (CID 102244841) is pent-4-enyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-pent-4-enoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate.
What is the SMILES notation for pent-4-enyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-pent-4-enoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate?
The canonical SMILES for pent-4-enyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-pent-4-enoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate is C=CCCCOC(=O)Cn1c(=O)c2cc3c(=O)n(CC(=O)OCCCC=C)c(=O)c3cc2c1=O.
What is the InChIKey of pent-4-enyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-pent-4-enoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate?
The InChIKey is PMYGECRZYZFHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O8/c1-3-5-7-9-33-19(27)13-25-21(29)15-11-17-18(12-16(15)22(25)30)24(32)26(23(17)31)14-20(28)34-10-8-6-4-2/h3-4,11-12H,1-2,5-10,13-14H2.
What are the key properties of pent-4-enyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-pent-4-enoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate?
pent-4-enyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-pent-4-enoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate has a molecular weight of 468.46 g/mol, XLogP of 0.93, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-pent-4-enoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate is sourced from PubChem (CID 102244841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).