[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-phenylacetate

C22H21NO4 — CID 3755762

IUPAC[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)Oc1ccc(N2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C22H21NO4/c24-20(14-15-6-2-1-3-7-15)27-17-12-10-16(11-13-17)23-21(25)18-8-4-5-9-19(18)22(23)26/h1-3,6-7,10-13,18-19H,4-5,8-9,14H2
InChIKeyJYVHMHILUWCKBD-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.51
Rot. Bonds4

About [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-phenylacetate

[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-phenylacetate (PubChem CID 3755762) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-phenylacetate.

Molecular Properties

Compound Name[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-phenylacetate
PubChem CID3755762
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)Oc1ccc(N2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C22H21NO4/c24-20(14-15-6-2-1-3-7-15)27-17-12-10-16(11-13-17)23-21(25)18-8-4-5-9-19(18)22(23)26/h1-3,6-7,10-13,18-19H,4-5,8-9,14H2
InChIKeyJYVHMHILUWCKBD-UHFFFAOYSA-N
XLogP3.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.51
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 [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-phenylacetate?
The IUPAC name of [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-phenylacetate (CID 3755762) is [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-phenylacetate.
What is the SMILES notation for [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-phenylacetate?
The canonical SMILES for [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-phenylacetate is O=C(Cc1ccccc1)Oc1ccc(N2C(=O)C3CCCCC3C2=O)cc1.
What is the InChIKey of [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-phenylacetate?
The InChIKey is JYVHMHILUWCKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c24-20(14-15-6-2-1-3-7-15)27-17-12-10-16(11-13-17)23-21(25)18-8-4-5-9-19(18)22(23)26/h1-3,6-7,10-13,18-19H,4-5,8-9,14H2.
What are the key properties of [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-phenylacetate?
[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-phenylacetate has a molecular weight of 363.41 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-phenylacetate is sourced from PubChem (CID 3755762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).