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

C24H25NO4 — CID 59095352

IUPAC(2-benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1c2ccccc2CC2C(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C24H25NO4/c1-3-15(2)24(28)29-21-18-12-8-7-11-17(18)13-19-20(21)23(27)25(22(19)26)14-16-9-5-4-6-10-16/h4-12,15,19-21H,3,13-14H2,1-2H3
InChIKeyCYQRANVOVGAILZ-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.67
Rot. Bonds5

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

(2-benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2-methylbutanoate (PubChem CID 59095352) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is (2-benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(2-benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2-methylbutanoate
PubChem CID59095352
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name(2-benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1c2ccccc2CC2C(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C24H25NO4/c1-3-15(2)24(28)29-21-18-12-8-7-11-17(18)13-19-20(21)23(27)25(22(19)26)14-16-9-5-4-6-10-16/h4-12,15,19-21H,3,13-14H2,1-2H3
InChIKeyCYQRANVOVGAILZ-UHFFFAOYSA-N
XLogP3.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxy-2-methylpropanoate
CID 44417663
1-Phenylethyl 3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-YL)propanoate
CID 6461032
Mitiglinide Benzyl Ester
CID 54553080
phenylmethyl 5-fluoro-gamma-oxo-alpha(S)-(phenylmethyl)-2,3-dihydro-1H-isoindole-2-butanoate
CID 22942369
methyl (2S,3R)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-3-phenylmethoxybutanoate
CID 25191313
Methyl 3-[5-(1,3-dioxoisoindol-2-yl)-2-methoxypentyl]benzoate
CID 102053910
[(2S)-2-acetyloxy-2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]ethyl] acetate
CID 132579967
3-[17-[(4-methylphenyl)methyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]propyl (E,5R,6S)-6-methoxy-5-methyl-6-phenylhex-3-enoate
CID 134939011
methyl 4-[(2R)-5-(1,3-dioxoisoindol-2-yl)-2-methoxypentyl]benzoate
CID 134943553
[6-(1,3-Dioxoisoindol-2-yl)-1-(4-methylphenyl)hexyl] acetate
CID 134944232
Ethyl 4-[2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethylphenyl]benzoate
CID 134973839
(1S,8S,9R,13S)-11-methyl-1-(2-methylphenyl)-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 138972574

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2-methylbutanoate?
The IUPAC name of (2-benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2-methylbutanoate (CID 59095352) is (2-benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2-methylbutanoate.
What is the SMILES notation for (2-benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2-methylbutanoate?
The canonical SMILES for (2-benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2-methylbutanoate is CCC(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-methylbutanoate?
The InChIKey is CYQRANVOVGAILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-3-15(2)24(28)29-21-18-12-8-7-11-17(18)13-19-20(21)23(27)25(22(19)26)14-16-9-5-4-6-10-16/h4-12,15,19-21H,3,13-14H2,1-2H3.
What are the key properties of (2-benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2-methylbutanoate?
(2-benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2-methylbutanoate has a molecular weight of 391.47 g/mol, XLogP of 3.67, 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-methylbutanoate is sourced from PubChem (CID 59095352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).