[4-[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]oxyacetyl]phenyl] 3-methoxybenzoate

C29H25NO8 — CID 19646025

IUPAC[4-[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]oxyacetyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H](C(C)C)N3C(=O)c4ccccc4C3=O)cc2)c1
InChIInChI=1S/C29H25NO8/c1-17(2)25(30-26(32)22-9-4-5-10-23(22)27(30)33)29(35)37-16-24(31)18-11-13-20(14-12-18)38-28(34)19-7-6-8-21(15-19)36-3/h4-15,17,25H,16H2,1-3H3/t25-/m0/s1
InChIKeyXOHMXMTXRZETJM-VWLOTQADSA-N
MW515.52 g/mol
LogP3.96
Rot. Bonds9

About [4-[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]oxyacetyl]phenyl] 3-methoxybenzoate

[4-[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]oxyacetyl]phenyl] 3-methoxybenzoate (PubChem CID 19646025) has the molecular formula C29H25NO8 and a molecular weight of 515.52 g/mol. Its IUPAC name is [4-[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]oxyacetyl]phenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[4-[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]oxyacetyl]phenyl] 3-methoxybenzoate
PubChem CID19646025
Molecular FormulaC29H25NO8
Molecular Weight515.52 g/mol
Exact Mass515.16
IUPAC Name[4-[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]oxyacetyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H](C(C)C)N3C(=O)c4ccccc4C3=O)cc2)c1
InChIInChI=1S/C29H25NO8/c1-17(2)25(30-26(32)22-9-4-5-10-23(22)27(30)33)29(35)37-16-24(31)18-11-13-20(14-12-18)38-28(34)19-7-6-8-21(15-19)36-3/h4-15,17,25H,16H2,1-3H3/t25-/m0/s1
InChIKeyXOHMXMTXRZETJM-VWLOTQADSA-N
XLogP3.96
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 51919964
[4-[2-(2,2-diphenylacetyl)oxyacetyl]phenyl] 3-methoxybenzoate
CID 3910563
[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 8666972
[2-(4-tert-butylphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748005
(4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 2789121
[2-(3,4-difluorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748000
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 23827826
phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942442
[2-oxo-2-(4-phenylphenyl)ethyl] 3-methoxybenzoate
CID 795003
(4-acetylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 9138528
[4-[2-[(2S)-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)-3-methylbutanoyl]oxyacetyl]phenyl] benzoate
CID 19645758
[4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-4-methylpentanoyl]oxyacetyl]phenyl] 3-methoxybenzoate
CID 19645997

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]oxyacetyl]phenyl] 3-methoxybenzoate?
The IUPAC name of [4-[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]oxyacetyl]phenyl] 3-methoxybenzoate (CID 19646025) is [4-[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]oxyacetyl]phenyl] 3-methoxybenzoate.
What is the SMILES notation for [4-[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]oxyacetyl]phenyl] 3-methoxybenzoate?
The canonical SMILES for [4-[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]oxyacetyl]phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H](C(C)C)N3C(=O)c4ccccc4C3=O)cc2)c1.
What is the InChIKey of [4-[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]oxyacetyl]phenyl] 3-methoxybenzoate?
The InChIKey is XOHMXMTXRZETJM-VWLOTQADSA-N. The full InChI is InChI=1S/C29H25NO8/c1-17(2)25(30-26(32)22-9-4-5-10-23(22)27(30)33)29(35)37-16-24(31)18-11-13-20(14-12-18)38-28(34)19-7-6-8-21(15-19)36-3/h4-15,17,25H,16H2,1-3H3/t25-/m0/s1.
What are the key properties of [4-[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]oxyacetyl]phenyl] 3-methoxybenzoate?
[4-[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]oxyacetyl]phenyl] 3-methoxybenzoate has a molecular weight of 515.52 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]oxyacetyl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 19646025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).