[2-(1,3-dioxoisoindol-2-yl)-2-methylpropyl] 4-phenylmethoxybenzoate

C26H23NO5 — CID 10550523

IUPAC[2-(1,3-dioxoisoindol-2-yl)-2-methylpropyl] 4-phenylmethoxybenzoate
SMILESCC(C)(COC(=O)c1ccc(OCc2ccccc2)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H23NO5/c1-26(2,27-23(28)21-10-6-7-11-22(21)24(27)29)17-32-25(30)19-12-14-20(15-13-19)31-16-18-8-4-3-5-9-18/h3-15H,16-17H2,1-2H3
InChIKeyWXTMELZPUQBTAY-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.50
Rot. Bonds7

About [2-(1,3-dioxoisoindol-2-yl)-2-methylpropyl] 4-phenylmethoxybenzoate

[2-(1,3-dioxoisoindol-2-yl)-2-methylpropyl] 4-phenylmethoxybenzoate (PubChem CID 10550523) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is [2-(1,3-dioxoisoindol-2-yl)-2-methylpropyl] 4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[2-(1,3-dioxoisoindol-2-yl)-2-methylpropyl] 4-phenylmethoxybenzoate
PubChem CID10550523
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name[2-(1,3-dioxoisoindol-2-yl)-2-methylpropyl] 4-phenylmethoxybenzoate
SMILESCC(C)(COC(=O)c1ccc(OCc2ccccc2)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H23NO5/c1-26(2,27-23(28)21-10-6-7-11-22(21)24(27)29)17-32-25(30)19-12-14-20(15-13-19)31-16-18-8-4-3-5-9-18/h3-15H,16-17H2,1-2H3
InChIKeyWXTMELZPUQBTAY-UHFFFAOYSA-N
XLogP4.50
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-(2,2-dimethylpropoxy)benzoate
CID 22645379
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
2-methylpropyl 4-phenylmethoxybenzoate
CID 19702441
4-phenylmethoxybenzoic acid
CID 68896574
(2-amino-2-oxoethyl) 4-phenylmethoxybenzoate
CID 2607609
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
[2-(methylamino)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7264093
acetamido 4-phenylmethoxybenzoate
CID 174287466
4-phenylmethoxybenzoyl fluoride
CID 154719359
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168
[2-(diethylamino)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 55307289

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-dioxoisoindol-2-yl)-2-methylpropyl] 4-phenylmethoxybenzoate?
The IUPAC name of [2-(1,3-dioxoisoindol-2-yl)-2-methylpropyl] 4-phenylmethoxybenzoate (CID 10550523) is [2-(1,3-dioxoisoindol-2-yl)-2-methylpropyl] 4-phenylmethoxybenzoate.
What is the SMILES notation for [2-(1,3-dioxoisoindol-2-yl)-2-methylpropyl] 4-phenylmethoxybenzoate?
The canonical SMILES for [2-(1,3-dioxoisoindol-2-yl)-2-methylpropyl] 4-phenylmethoxybenzoate is CC(C)(COC(=O)c1ccc(OCc2ccccc2)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(1,3-dioxoisoindol-2-yl)-2-methylpropyl] 4-phenylmethoxybenzoate?
The InChIKey is WXTMELZPUQBTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5/c1-26(2,27-23(28)21-10-6-7-11-22(21)24(27)29)17-32-25(30)19-12-14-20(15-13-19)31-16-18-8-4-3-5-9-18/h3-15H,16-17H2,1-2H3.
What are the key properties of [2-(1,3-dioxoisoindol-2-yl)-2-methylpropyl] 4-phenylmethoxybenzoate?
[2-(1,3-dioxoisoindol-2-yl)-2-methylpropyl] 4-phenylmethoxybenzoate has a molecular weight of 429.47 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dioxoisoindol-2-yl)-2-methylpropyl] 4-phenylmethoxybenzoate is sourced from PubChem (CID 10550523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).