(4-tert-butylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

C25H25NO4 — CID 27790810

IUPAC(4-tert-butylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
SMILESCC(C)(C)c1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)cc1
InChIInChI=1S/C25H25NO4/c1-25(2,3)17-11-13-19(14-12-17)30-24(29)16-7-6-8-18(15-16)26-22(27)20-9-4-5-10-21(20)23(26)28/h4-8,11-15,20-21H,9-10H2,1-3H3/t20-,21+
InChIKeyURZCERNAARKDSN-OYRHEFFESA-N
MW403.48 g/mol
LogP4.66
Rot. Bonds3

About (4-tert-butylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

(4-tert-butylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (PubChem CID 27790810) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is (4-tert-butylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
PubChem CID27790810
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name(4-tert-butylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
SMILESCC(C)(C)c1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)cc1
InChIInChI=1S/C25H25NO4/c1-25(2,3)17-11-13-19(14-12-17)30-24(29)16-7-6-8-18(15-16)26-22(27)20-9-4-5-10-21(20)23(26)28/h4-8,11-15,20-21H,9-10H2,1-3H3/t20-,21+
InChIKeyURZCERNAARKDSN-OYRHEFFESA-N
XLogP4.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 92538837
(4-phenylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1218234
(4-tert-butylphenyl) 3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124717398
[4-(2-methylbutan-2-yl)phenyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 2937709
[4-(2-methylbutan-2-yl)phenyl] 3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 92543043
naphthalen-1-yl 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 27903182
(4-tert-butylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 19590685
(4-bromophenyl) 3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98337635
[2-(3-methoxyphenyl)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 7275484
(3-methylphenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 2917662
(4-nitrophenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2292627
2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4577746

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The IUPAC name of (4-tert-butylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (CID 27790810) is (4-tert-butylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.
What is the SMILES notation for (4-tert-butylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The canonical SMILES for (4-tert-butylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is CC(C)(C)c1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)cc1.
What is the InChIKey of (4-tert-butylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The InChIKey is URZCERNAARKDSN-OYRHEFFESA-N. The full InChI is InChI=1S/C25H25NO4/c1-25(2,3)17-11-13-19(14-12-17)30-24(29)16-7-6-8-18(15-16)26-22(27)20-9-4-5-10-21(20)23(26)28/h4-8,11-15,20-21H,9-10H2,1-3H3/t20-,21+.
What are the key properties of (4-tert-butylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
(4-tert-butylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate has a molecular weight of 403.48 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 27790810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).