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

C23H21NO4 — CID 1217779

IUPAC[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2-methylbenzoate
SMILESCC1=CC[C@H]2C(=O)N(c3cccc(OC(=O)c4ccccc4C)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C23H21NO4/c1-14-10-11-19-20(12-14)22(26)24(21(19)25)16-7-5-8-17(13-16)28-23(27)18-9-4-3-6-15(18)2/h3-10,13,19-20H,11-12H2,1-2H3/t19-,20-/m1/s1
InChIKeyDNGSBIQSIWTNIL-WOJBJXKFSA-N
MW375.42 g/mol
LogP4.06
Rot. Bonds3

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

[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2-methylbenzoate (PubChem CID 1217779) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is [3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2-methylbenzoate
PubChem CID1217779
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2-methylbenzoate
SMILESCC1=CC[C@H]2C(=O)N(c3cccc(OC(=O)c4ccccc4C)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C23H21NO4/c1-14-10-11-19-20(12-14)22(26)24(21(19)25)16-7-5-8-17(13-16)28-23(27)18-9-4-3-6-15(18)2/h3-10,13,19-20H,11-12H2,1-2H3/t19-,20-/m1/s1
InChIKeyDNGSBIQSIWTNIL-WOJBJXKFSA-N
XLogP4.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.06
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

[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-methylbenzoate
CID 2582898
[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] acetate
CID 98099244
[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-methylbenzoate
CID 2924494
[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate
CID 27903202
(3aS,7aR)-5-methyl-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1323187
[3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 3631884
(3aR,7aR)-5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 745681
5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3098059
[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-methoxybenzoate
CID 4641927
N-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
CID 4248137
[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-fluorobenzoate
CID 2300920
[4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate
CID 3506619

Frequently Asked Questions

What is the IUPAC name of [3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2-methylbenzoate?
The IUPAC name of [3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2-methylbenzoate (CID 1217779) is [3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2-methylbenzoate.
What is the SMILES notation for [3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2-methylbenzoate?
The canonical SMILES for [3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2-methylbenzoate is CC1=CC[C@H]2C(=O)N(c3cccc(OC(=O)c4ccccc4C)c3)C(=O)[C@@H]2C1.
What is the InChIKey of [3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2-methylbenzoate?
The InChIKey is DNGSBIQSIWTNIL-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H21NO4/c1-14-10-11-19-20(12-14)22(26)24(21(19)25)16-7-5-8-17(13-16)28-23(27)18-9-4-3-6-15(18)2/h3-10,13,19-20H,11-12H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of [3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2-methylbenzoate?
[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2-methylbenzoate has a molecular weight of 375.42 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2-methylbenzoate is sourced from PubChem (CID 1217779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).