[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

C30H27NO6 — CID 98214399

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@@H](c5ccccc5)C[C@H]4C3=O)c2)cc1
InChIInChI=1S/C30H27NO6/c1-36-24-13-10-20(11-14-24)27(32)18-37-30(35)22-8-5-9-23(16-22)31-28(33)25-15-12-21(17-26(25)29(31)34)19-6-3-2-4-7-19/h2-11,13-14,16,21,25-26H,12,15,17-18H2,1H3/t21-,25-,26-/m1/s1
InChIKeyRDIASICPXOKECE-LPPUWEFUSA-N
MW497.55 g/mol
LogP4.81
Rot. Bonds7

About [2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (PubChem CID 98214399) has the molecular formula C30H27NO6 and a molecular weight of 497.55 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
PubChem CID98214399
Molecular FormulaC30H27NO6
Molecular Weight497.55 g/mol
Exact Mass497.18
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@@H](c5ccccc5)C[C@H]4C3=O)c2)cc1
InChIInChI=1S/C30H27NO6/c1-36-24-13-10-20(11-14-24)27(32)18-37-30(35)22-8-5-9-23(16-22)31-28(33)25-15-12-21(17-26(25)29(31)34)19-6-3-2-4-7-19/h2-11,13-14,16,21,25-26H,12,15,17-18H2,1H3/t21-,25-,26-/m1/s1
InChIKeyRDIASICPXOKECE-LPPUWEFUSA-N
XLogP4.81
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aR,5R,7aR)-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-methoxyphenyl)-2-oxoethyl] 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98106707
phenacyl 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 92543039
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98281021
[2-(4-fluorophenyl)-2-oxoethyl] 3-[(3aS,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 100808337
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 4680543
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 99691617
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3aS,5S,7aS)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 51447971
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98281008
[2-(2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98339261
[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
[2-(4-bromophenyl)-2-oxoethyl] 4-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 4265830
decyl 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98324049

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (CID 98214399) is [2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is COc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@@H](c5ccccc5)C[C@H]4C3=O)c2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The InChIKey is RDIASICPXOKECE-LPPUWEFUSA-N. The full InChI is InChI=1S/C30H27NO6/c1-36-24-13-10-20(11-14-24)27(32)18-37-30(35)22-8-5-9-23(16-22)31-28(33)25-15-12-21(17-26(25)29(31)34)19-6-3-2-4-7-19/h2-11,13-14,16,21,25-26H,12,15,17-18H2,1H3/t21-,25-,26-/m1/s1.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate has a molecular weight of 497.55 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 98214399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).