(2-benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2,2-dimethylbutanoate

C25H27NO4 — CID 59095448

IUPAC(2-benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1c2ccccc2CC2C(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C25H27NO4/c1-4-25(2,3)24(29)30-21-18-13-9-8-12-17(18)14-19-20(21)23(28)26(22(19)27)15-16-10-6-5-7-11-16/h5-13,19-21H,4,14-15H2,1-3H3
InChIKeyXWTZUKTUORIWRC-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.06
Rot. Bonds5

About (2-benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2,2-dimethylbutanoate

(2-benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2,2-dimethylbutanoate (PubChem CID 59095448) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is (2-benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2-benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2,2-dimethylbutanoate
PubChem CID59095448
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name(2-benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1c2ccccc2CC2C(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C25H27NO4/c1-4-25(2,3)24(29)30-21-18-13-9-8-12-17(18)14-19-20(21)23(28)26(22(19)27)15-16-10-6-5-7-11-16/h5-13,19-21H,4,14-15H2,1-3H3
InChIKeyXWTZUKTUORIWRC-UHFFFAOYSA-N
XLogP4.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2,2-dimethylbutanoate?
The IUPAC name of (2-benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2,2-dimethylbutanoate (CID 59095448) is (2-benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (2-benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (2-benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1c2ccccc2CC2C(=O)N(Cc3ccccc3)C(=O)C21.
What is the InChIKey of (2-benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2,2-dimethylbutanoate?
The InChIKey is XWTZUKTUORIWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c1-4-25(2,3)24(29)30-21-18-13-9-8-12-17(18)14-19-20(21)23(28)26(22(19)27)15-16-10-6-5-7-11-16/h5-13,19-21H,4,14-15H2,1-3H3.
What are the key properties of (2-benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2,2-dimethylbutanoate?
(2-benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2,2-dimethylbutanoate has a molecular weight of 405.49 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 59095448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).