[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

C25H23NO6 — CID 92538748

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C)C=CC[C@H]4C3=O)cc2)cc1
InChIInChI=1S/C25H23NO6/c1-15-4-3-5-20-22(15)24(29)26(23(20)28)18-10-6-17(7-11-18)25(30)32-14-21(27)16-8-12-19(31-2)13-9-16/h3-4,6-13,15,20,22H,5,14H2,1-2H3/t15-,20+,22+/m0/s1
InChIKeyUDZFWDJFUNALQA-ZAOYMGCJSA-N
MW433.46 g/mol
LogP3.44
Rot. Bonds6

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

[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (PubChem CID 92538748) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
PubChem CID92538748
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C)C=CC[C@H]4C3=O)cc2)cc1
InChIInChI=1S/C25H23NO6/c1-15-4-3-5-20-22(15)24(29)26(23(20)28)18-10-6-17(7-11-18)25(30)32-14-21(27)16-8-12-19(31-2)13-9-16/h3-4,6-13,15,20,22H,5,14H2,1-2H3/t15-,20+,22+/m0/s1
InChIKeyUDZFWDJFUNALQA-ZAOYMGCJSA-N
XLogP3.44
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxyphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 2924966
[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-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] 3-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 19645583
(3aR,4R,7aR)-4-methyl-2-(4-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11893194
[2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 11894288
[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-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 3325706
[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate
CID 98106574
4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide
CID 11947039
[2-(4-fluorophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1213834
[2-oxo-2-(4-phenylphenyl)ethyl] 8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 3379588
phenacyl 2-[4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate
CID 98106263

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (CID 92538748) is [2-(4-methoxyphenyl)-2-oxoethyl] 4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C)C=CC[C@H]4C3=O)cc2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The InChIKey is UDZFWDJFUNALQA-ZAOYMGCJSA-N. The full InChI is InChI=1S/C25H23NO6/c1-15-4-3-5-20-22(15)24(29)26(23(20)28)18-10-6-17(7-11-18)25(30)32-14-21(27)16-8-12-19(31-2)13-9-16/h3-4,6-13,15,20,22H,5,14H2,1-2H3/t15-,20+,22+/m0/s1.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate has a molecular weight of 433.46 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 92538748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).