[2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate

C23H23NO4 — CID 7000603

IUPAC[2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccccc2N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)cc1
InChIInChI=1S/C23H23NO4/c1-14-7-10-16(11-8-14)23(27)28-20-6-4-3-5-19(20)24-21(25)17-12-9-15(2)13-18(17)22(24)26/h3-8,10-11,15,17-18H,9,12-13H2,1-2H3/t15-,17+,18+/m0/s1
InChIKeyBIVKITRJRSZAIZ-CGTJXYLNSA-N
MW377.44 g/mol
LogP4.14
Rot. Bonds3

About [2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate

[2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate (PubChem CID 7000603) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is [2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate
PubChem CID7000603
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name[2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccccc2N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)cc1
InChIInChI=1S/C23H23NO4/c1-14-7-10-16(11-8-14)23(27)28-20-6-4-3-5-19(20)24-21(25)17-12-9-15(2)13-18(17)22(24)26/h3-8,10-11,15,17-18H,9,12-13H2,1-2H3/t15-,17+,18+/m0/s1
InChIKeyBIVKITRJRSZAIZ-CGTJXYLNSA-N
XLogP4.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate?
The IUPAC name of [2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate (CID 7000603) is [2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate?
The canonical SMILES for [2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccccc2N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)cc1.
What is the InChIKey of [2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate?
The InChIKey is BIVKITRJRSZAIZ-CGTJXYLNSA-N. The full InChI is InChI=1S/C23H23NO4/c1-14-7-10-16(11-8-14)23(27)28-20-6-4-3-5-19(20)24-21(25)17-12-9-15(2)13-18(17)22(24)26/h3-8,10-11,15,17-18H,9,12-13H2,1-2H3/t15-,17+,18+/m0/s1.
What are the key properties of [2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate?
[2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate has a molecular weight of 377.44 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 7000603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).