(4-tert-butylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate

C26H29NO4 — CID 19590685

IUPAC(4-tert-butylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
SMILESCC(C)(C)c1ccc(COC(=O)c2cccc(N3C(=O)C4CCCCC4C3=O)c2)cc1
InChIInChI=1S/C26H29NO4/c1-26(2,3)19-13-11-17(12-14-19)16-31-25(30)18-7-6-8-20(15-18)27-23(28)21-9-4-5-10-22(21)24(27)29/h6-8,11-15,21-22H,4-5,9-10,16H2,1-3H3
InChIKeyRPMSVUMJKUKXQA-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.02
Rot. Bonds4

About (4-tert-butylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate

(4-tert-butylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate (PubChem CID 19590685) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
PubChem CID19590685
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name(4-tert-butylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
SMILESCC(C)(C)c1ccc(COC(=O)c2cccc(N3C(=O)C4CCCCC4C3=O)c2)cc1
InChIInChI=1S/C26H29NO4/c1-26(2,3)19-13-11-17(12-14-19)16-31-25(30)18-7-6-8-20(15-18)27-23(28)21-9-4-5-10-22(21)24(27)29/h6-8,11-15,21-22H,4-5,9-10,16H2,1-3H3
InChIKeyRPMSVUMJKUKXQA-UHFFFAOYSA-N
XLogP5.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.02
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

(4-ethoxycarbonylphenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1298891
(4-bromophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1295898
[4-(2-chloro-6-nitrophenoxy)phenyl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98105226
(4-tert-butylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 27790810
(3-methylphenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 2917662
[(1R)-1-phenylethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 27210030
[(1S)-1-phenylethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 92517214
(4-tert-butylphenyl)methyl 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98105230
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N,N-dipropylbenzamide
CID 19133305
(4-tert-butylphenyl)methyl 4-[(1S,2R,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 27234798
[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
benzyl 3-tert-butylbenzoate
CID 59132221

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The IUPAC name of (4-tert-butylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate (CID 19590685) is (4-tert-butylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate.
What is the SMILES notation for (4-tert-butylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The canonical SMILES for (4-tert-butylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate is CC(C)(C)c1ccc(COC(=O)c2cccc(N3C(=O)C4CCCCC4C3=O)c2)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The InChIKey is RPMSVUMJKUKXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-26(2,3)19-13-11-17(12-14-19)16-31-25(30)18-7-6-8-20(15-18)27-23(28)21-9-4-5-10-22(21)24(27)29/h6-8,11-15,21-22H,4-5,9-10,16H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
(4-tert-butylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate has a molecular weight of 419.52 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate is sourced from PubChem (CID 19590685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).