[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

C23H29NO5 — CID 55321807

IUPAC[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESCC(OC(=O)CN1C(=O)C2CCCCC2C1=O)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H29NO5/c1-14(20(26)15-9-11-16(12-10-15)23(2,3)4)29-19(25)13-24-21(27)17-7-5-6-8-18(17)22(24)28/h9-12,14,17-18H,5-8,13H2,1-4H3
InChIKeyOCKWAFPBUJAAFS-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.27
Rot. Bonds5

About [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (PubChem CID 55321807) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
PubChem CID55321807
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESCC(OC(=O)CN1C(=O)C2CCCCC2C1=O)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H29NO5/c1-14(20(26)15-9-11-16(12-10-15)23(2,3)4)29-19(25)13-24-21(27)17-7-5-6-8-18(17)22(24)28/h9-12,14,17-18H,5-8,13H2,1-4H3
InChIKeyOCKWAFPBUJAAFS-UHFFFAOYSA-N
XLogP3.27
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The IUPAC name of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (CID 55321807) is [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.
What is the SMILES notation for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The canonical SMILES for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is CC(OC(=O)CN1C(=O)C2CCCCC2C1=O)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The InChIKey is OCKWAFPBUJAAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-14(20(26)15-9-11-16(12-10-15)23(2,3)4)29-19(25)13-24-21(27)17-7-5-6-8-18(17)22(24)28/h9-12,14,17-18H,5-8,13H2,1-4H3.
What are the key properties of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate has a molecular weight of 399.49 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is sourced from PubChem (CID 55321807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).