3-methylbut-2-enyl 3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C22H21NO4 — CID 5272869

IUPAC3-methylbut-2-enyl 3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCC(C)=CCOC(=O)CC(c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21NO4/c1-15(2)12-13-27-20(24)14-19(16-8-4-3-5-9-16)23-21(25)17-10-6-7-11-18(17)22(23)26/h3-12,19H,13-14H2,1-2H3
InChIKeyWTPVIRFADLAOCF-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.92
Rot. Bonds6

About 3-methylbut-2-enyl 3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

3-methylbut-2-enyl 3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 5272869) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-methylbut-2-enyl 3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name3-methylbut-2-enyl 3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID5272869
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name3-methylbut-2-enyl 3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCC(C)=CCOC(=O)CC(c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21NO4/c1-15(2)12-13-27-20(24)14-19(16-8-4-3-5-9-16)23-21(25)17-10-6-7-11-18(17)22(23)26/h3-12,19H,13-14H2,1-2H3
InChIKeyWTPVIRFADLAOCF-UHFFFAOYSA-N
XLogP3.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl 3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of 3-methylbut-2-enyl 3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 5272869) is 3-methylbut-2-enyl 3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for 3-methylbut-2-enyl 3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for 3-methylbut-2-enyl 3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is CC(C)=CCOC(=O)CC(c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-methylbut-2-enyl 3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is WTPVIRFADLAOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-15(2)12-13-27-20(24)14-19(16-8-4-3-5-9-16)23-21(25)17-10-6-7-11-18(17)22(23)26/h3-12,19H,13-14H2,1-2H3.
What are the key properties of 3-methylbut-2-enyl 3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
3-methylbut-2-enyl 3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 363.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl 3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 5272869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).