5-tert-butyl-2-(3-phenylpropyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one

C21H29NO — CID 101023587

IUPAC5-tert-butyl-2-(3-phenylpropyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESCC(C)(C)C1CCC2=C(C1)CN(CCCc1ccccc1)C2=O
InChIInChI=1S/C21H29NO/c1-21(2,3)18-11-12-19-17(14-18)15-22(20(19)23)13-7-10-16-8-5-4-6-9-16/h4-6,8-9,18H,7,10-15H2,1-3H3
InChIKeyUDQUZNSCAFVQJA-UHFFFAOYSA-N
MW311.47 g/mol
LogP4.60
Rot. Bonds4

About 5-tert-butyl-2-(3-phenylpropyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one

5-tert-butyl-2-(3-phenylpropyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one (PubChem CID 101023587) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 5-tert-butyl-2-(3-phenylpropyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name5-tert-butyl-2-(3-phenylpropyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one
PubChem CID101023587
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name5-tert-butyl-2-(3-phenylpropyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESCC(C)(C)C1CCC2=C(C1)CN(CCCc1ccccc1)C2=O
InChIInChI=1S/C21H29NO/c1-21(2,3)18-11-12-19-17(14-18)15-22(20(19)23)13-7-10-16-8-5-4-6-9-16/h4-6,8-9,18H,7,10-15H2,1-3H3
InChIKeyUDQUZNSCAFVQJA-UHFFFAOYSA-N
XLogP4.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4S)-4-(4-chlorophenyl)-6-(3-phenylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40813720
1-(3-phenylpropyl)pyrrolidin-2-one;dihydrochloride
CID 142636287
(4R)-4-(3,4-dimethoxyphenyl)-6-(3-phenylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42099481
1-(3-phenylpropyl)piperazine-2,5-dione
CID 64874242
(3R)-3-amino-1-(3-phenylpropyl)pyrrolidin-2-one
CID 94237309
(4R)-4-(3-fluorophenyl)-6-(3-phenylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547510
3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 86073076
4-(4-methylsulfanylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16874716
4-(4-phenylbutyl)cyclohexan-1-one
CID 147953036
(3R)-2-(benzenesulfonyl)-3-butyl-5-tert-butyl-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 101071021
[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673658
[4-tert-butyl-1-(3-phenylpropyl)cyclohexyl]methanol
CID 66024369

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(3-phenylpropyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The IUPAC name of 5-tert-butyl-2-(3-phenylpropyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one (CID 101023587) is 5-tert-butyl-2-(3-phenylpropyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for 5-tert-butyl-2-(3-phenylpropyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for 5-tert-butyl-2-(3-phenylpropyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one is CC(C)(C)C1CCC2=C(C1)CN(CCCc1ccccc1)C2=O.
What is the InChIKey of 5-tert-butyl-2-(3-phenylpropyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The InChIKey is UDQUZNSCAFVQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-21(2,3)18-11-12-19-17(14-18)15-22(20(19)23)13-7-10-16-8-5-4-6-9-16/h4-6,8-9,18H,7,10-15H2,1-3H3.
What are the key properties of 5-tert-butyl-2-(3-phenylpropyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one?
5-tert-butyl-2-(3-phenylpropyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one has a molecular weight of 311.47 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(3-phenylpropyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 101023587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).