[4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-methylbenzoate

C27H25Br2NO7 — CID 19645891

IUPAC[4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)C(C)N3C(=O)C4CC(Br)C(Br)CC4C3=O)cc2)cc1
InChIInChI=1S/C27H25Br2NO7/c1-14-3-5-17(6-4-14)27(35)37-18-9-7-16(8-10-18)23(31)13-36-26(34)15(2)30-24(32)19-11-21(28)22(29)12-20(19)25(30)33/h3-10,15,19-22H,11-13H2,1-2H3
InChIKeyUATDXJAMLFWYAC-UHFFFAOYSA-N
MW635.31 g/mol
LogP4.25
Rot. Bonds7

About [4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-methylbenzoate

[4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-methylbenzoate (PubChem CID 19645891) has the molecular formula C27H25Br2NO7 and a molecular weight of 635.31 g/mol. Its IUPAC name is [4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-methylbenzoate
PubChem CID19645891
Molecular FormulaC27H25Br2NO7
Molecular Weight635.31 g/mol
Exact Mass633.00
IUPAC Name[4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)C(C)N3C(=O)C4CC(Br)C(Br)CC4C3=O)cc2)cc1
InChIInChI=1S/C27H25Br2NO7/c1-14-3-5-17(6-4-14)27(35)37-18-9-7-16(8-10-18)23(31)13-36-26(34)15(2)30-24(32)19-11-21(28)22(29)12-20(19)25(30)33/h3-10,15,19-22H,11-13H2,1-2H3
InChIKeyUATDXJAMLFWYAC-UHFFFAOYSA-N
XLogP4.25
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.31
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]oxyacetyl]phenyl] 4-methylbenzoate
CID 124678258
[4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate
CID 19645861
[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11894334
[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 124728243
[4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate
CID 19645796
[2-(4-ethoxyphenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572860
[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572216
[2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,5R,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 40735772
[2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98339685
[4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate
CID 19645819
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7824549
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572872

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-methylbenzoate (CID 19645891) is [4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)C(C)N3C(=O)C4CC(Br)C(Br)CC4C3=O)cc2)cc1.
What is the InChIKey of [4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-methylbenzoate?
The InChIKey is UATDXJAMLFWYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Br2NO7/c1-14-3-5-17(6-4-14)27(35)37-18-9-7-16(8-10-18)23(31)13-36-26(34)15(2)30-24(32)19-11-21(28)22(29)12-20(19)25(30)33/h3-10,15,19-22H,11-13H2,1-2H3.
What are the key properties of [4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-methylbenzoate?
[4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-methylbenzoate has a molecular weight of 635.31 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 19645891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).