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

C22H19NO4 — CID 2925737

IUPAC[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)Oc1ccc(N2C(=O)C3CC=CCC3C2=O)cc1
InChIInChI=1S/C22H19NO4/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/h1-7,10-13,18-19H,8-9,14H2
InChIKeyCOWWMCAWXCWDDU-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.29
Rot. Bonds4

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

[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-phenylacetate (PubChem CID 2925737) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is [4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-phenylacetate.

Molecular Properties

Compound Name[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-phenylacetate
PubChem CID2925737
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)Oc1ccc(N2C(=O)C3CC=CCC3C2=O)cc1
InChIInChI=1S/C22H19NO4/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/h1-7,10-13,18-19H,8-9,14H2
InChIKeyCOWWMCAWXCWDDU-UHFFFAOYSA-N
XLogP3.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.29
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

[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] acetate
CID 1331660
[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate
CID 3737327
phenyl 2-phenylacetate;zinc
CID 70522084
[3-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate
CID 7297987
[3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate
CID 124772777
(4-phenoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 9097933
2-(4-ethoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2853944
(3aR,7aR)-2-(4-ethoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 872279
barium(2+);hydride;phenyl 2-phenylacetate
CID 174636717
[4-[(15S,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 2-phenylacetate
CID 1344411
(3aS,7aS)-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2188916
(4-phenylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1218234

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-phenylacetate?
The IUPAC name of [4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-phenylacetate (CID 2925737) is [4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-phenylacetate.
What is the SMILES notation for [4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-phenylacetate?
The canonical SMILES for [4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-phenylacetate is O=C(Cc1ccccc1)Oc1ccc(N2C(=O)C3CC=CCC3C2=O)cc1.
What is the InChIKey of [4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-phenylacetate?
The InChIKey is COWWMCAWXCWDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/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/h1-7,10-13,18-19H,8-9,14H2.
What are the key properties of [4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-phenylacetate?
[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-phenylacetate has a molecular weight of 361.40 g/mol, XLogP of 3.29, 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,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-phenylacetate is sourced from PubChem (CID 2925737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).