propyl 4-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate

C24H25NO4 — CID 19644834

IUPACpropyl 4-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C3CCC(c4ccccc4)CC3C2=O)cc1
InChIInChI=1S/C24H25NO4/c1-2-14-29-24(28)17-8-11-19(12-9-17)25-22(26)20-13-10-18(15-21(20)23(25)27)16-6-4-3-5-7-16/h3-9,11-12,18,20-21H,2,10,13-15H2,1H3
InChIKeyCZIWEHUUTUXTLE-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.33
Rot. Bonds5

About propyl 4-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate

propyl 4-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate (PubChem CID 19644834) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is propyl 4-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate.

Molecular Properties

Compound Namepropyl 4-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
PubChem CID19644834
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Namepropyl 4-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C3CCC(c4ccccc4)CC3C2=O)cc1
InChIInChI=1S/C24H25NO4/c1-2-14-29-24(28)17-8-11-19(12-9-17)25-22(26)20-13-10-18(15-21(20)23(25)27)16-6-4-3-5-7-16/h3-9,11-12,18,20-21H,2,10,13-15H2,1H3
InChIKeyCZIWEHUUTUXTLE-UHFFFAOYSA-N
XLogP4.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propyl 4-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate with MolForge

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 4-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 4265830
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98183299
decyl 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98324049
2-(4-hydroxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 59164706
ethyl 4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2176334
2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3344966
(3aS,5R,7aR)-2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92543020
phenacyl 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 92543039
butyl 4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7040384
2-(4-iodophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 19644855
(3aR,5R,7aS)-2-(4-bromophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7298155
(3aS,5R,7aR)-2-(4-chlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100807704

Frequently Asked Questions

What is the IUPAC name of propyl 4-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The IUPAC name of propyl 4-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate (CID 19644834) is propyl 4-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate.
What is the SMILES notation for propyl 4-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The canonical SMILES for propyl 4-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate is CCCOC(=O)c1ccc(N2C(=O)C3CCC(c4ccccc4)CC3C2=O)cc1.
What is the InChIKey of propyl 4-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The InChIKey is CZIWEHUUTUXTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-2-14-29-24(28)17-8-11-19(12-9-17)25-22(26)20-13-10-18(15-21(20)23(25)27)16-6-4-3-5-7-16/h3-9,11-12,18,20-21H,2,10,13-15H2,1H3.
What are the key properties of propyl 4-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
propyl 4-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate has a molecular weight of 391.47 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate is sourced from PubChem (CID 19644834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).