propan-2-yl 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate

C18H19NO4 — CID 2932659

IUPACpropan-2-yl 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
SMILESCC(C)OC(=O)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1
InChIInChI=1S/C18H19NO4/c1-11(2)23-18(22)12-7-9-13(10-8-12)19-16(20)14-5-3-4-6-15(14)17(19)21/h3-4,7-11,14-15H,5-6H2,1-2H3
InChIKeyQRNVTWVBMDJUAE-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.71
Rot. Bonds3

About propan-2-yl 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate

propan-2-yl 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate (PubChem CID 2932659) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is propan-2-yl 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
PubChem CID2932659
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namepropan-2-yl 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
SMILESCC(C)OC(=O)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1
InChIInChI=1S/C18H19NO4/c1-11(2)23-18(22)12-7-9-13(10-8-12)19-16(20)14-5-3-4-6-15(14)17(19)21/h3-4,7-11,14-15H,5-6H2,1-2H3
InChIKeyQRNVTWVBMDJUAE-UHFFFAOYSA-N
XLogP2.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.71
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 propan-2-yl 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate?
The IUPAC name of propan-2-yl 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate (CID 2932659) is propan-2-yl 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate.
What is the SMILES notation for propan-2-yl 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate?
The canonical SMILES for propan-2-yl 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate is CC(C)OC(=O)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1.
What is the InChIKey of propan-2-yl 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate?
The InChIKey is QRNVTWVBMDJUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-11(2)23-18(22)12-7-9-13(10-8-12)19-16(20)14-5-3-4-6-15(14)17(19)21/h3-4,7-11,14-15H,5-6H2,1-2H3.
What are the key properties of propan-2-yl 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate?
propan-2-yl 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate has a molecular weight of 313.35 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate is sourced from PubChem (CID 2932659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).