[2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

C25H23NO5 — CID 11894288

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
SMILESCc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)c2)cc1
InChIInChI=1S/C25H23NO5/c1-15-9-11-17(12-10-15)21(27)14-31-25(30)18-6-4-7-19(13-18)26-23(28)20-8-3-5-16(2)22(20)24(26)29/h3-7,9-13,16,20,22H,8,14H2,1-2H3/t16-,20-,22+/m1/s1
InChIKeyIDCQRPHHGCUGHF-CNDZOEFASA-N
MW417.46 g/mol
LogP3.74
Rot. Bonds5

About [2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

[2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (PubChem CID 11894288) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
PubChem CID11894288
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
SMILESCc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)c2)cc1
InChIInChI=1S/C25H23NO5/c1-15-9-11-17(12-10-15)21(27)14-31-25(30)18-6-4-7-19(13-18)26-23(28)20-8-3-5-16(2)22(20)24(26)29/h3-7,9-13,16,20,22H,8,14H2,1-2H3/t16-,20-,22+/m1/s1
InChIKeyIDCQRPHHGCUGHF-CNDZOEFASA-N
XLogP3.74
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 3-[(3aS,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1216957
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 2924966
[2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] 3-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 19645583
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1216954
[2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98339685
[2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,5R,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 40735772
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 92538748
(3aS,4R,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1291777
(3aR,4R,7aS)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11870206
3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 11907673
(3aS,4S,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7067076
(3aS,4S,7aS)-4-methyl-2-[3-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11893207

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (CID 11894288) is [2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)c2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The InChIKey is IDCQRPHHGCUGHF-CNDZOEFASA-N. The full InChI is InChI=1S/C25H23NO5/c1-15-9-11-17(12-10-15)21(27)14-31-25(30)18-6-4-7-19(13-18)26-23(28)20-8-3-5-16(2)22(20)24(26)29/h3-7,9-13,16,20,22H,8,14H2,1-2H3/t16-,20-,22+/m1/s1.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
[2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate has a molecular weight of 417.46 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 11894288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).