benzyl 1,3-dioxo-2-(2-oxo-2-phenylmethoxyethyl)isoindole-5-carboxylate

C25H19NO6 — CID 1310453

IUPACbenzyl 1,3-dioxo-2-(2-oxo-2-phenylmethoxyethyl)isoindole-5-carboxylate
SMILESO=C(CN1C(=O)c2ccc(C(=O)OCc3ccccc3)cc2C1=O)OCc1ccccc1
InChIInChI=1S/C25H19NO6/c27-22(31-15-17-7-3-1-4-8-17)14-26-23(28)20-12-11-19(13-21(20)24(26)29)25(30)32-16-18-9-5-2-6-10-18/h1-13H,14-16H2
InChIKeyXFYNZHCPEDZWQD-UHFFFAOYSA-N
MW429.43 g/mol
LogP3.38
Rot. Bonds7

About benzyl 1,3-dioxo-2-(2-oxo-2-phenylmethoxyethyl)isoindole-5-carboxylate

benzyl 1,3-dioxo-2-(2-oxo-2-phenylmethoxyethyl)isoindole-5-carboxylate (PubChem CID 1310453) has the molecular formula C25H19NO6 and a molecular weight of 429.43 g/mol. Its IUPAC name is benzyl 1,3-dioxo-2-(2-oxo-2-phenylmethoxyethyl)isoindole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 1,3-dioxo-2-(2-oxo-2-phenylmethoxyethyl)isoindole-5-carboxylate
PubChem CID1310453
Molecular FormulaC25H19NO6
Molecular Weight429.43 g/mol
Exact Mass429.12
IUPAC Namebenzyl 1,3-dioxo-2-(2-oxo-2-phenylmethoxyethyl)isoindole-5-carboxylate
SMILESO=C(CN1C(=O)c2ccc(C(=O)OCc3ccccc3)cc2C1=O)OCc1ccccc1
InChIInChI=1S/C25H19NO6/c27-22(31-15-17-7-3-1-4-8-17)14-26-23(28)20-12-11-19(13-21(20)24(26)29)25(30)32-16-18-9-5-2-6-10-18/h1-13H,14-16H2
InChIKeyXFYNZHCPEDZWQD-UHFFFAOYSA-N
XLogP3.38
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[5-(methylsulfonylmethyl)-1,3-dioxoisoindol-2-yl]acetate
CID 158961334
(1,3-dioxoisoindol-2-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4020226
benzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7359783
(3-cyanophenyl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 7738679
2-oxopropyl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 2484796
[2-(methylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31198481
(3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763475
(4-phenylphenyl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16603246
(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 800656
benzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 174332628
1,3-benzoxazol-2-ylmethyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 39811476
(2-methyl-1,3-thiazol-4-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489718

Frequently Asked Questions

What is the IUPAC name of benzyl 1,3-dioxo-2-(2-oxo-2-phenylmethoxyethyl)isoindole-5-carboxylate?
The IUPAC name of benzyl 1,3-dioxo-2-(2-oxo-2-phenylmethoxyethyl)isoindole-5-carboxylate (CID 1310453) is benzyl 1,3-dioxo-2-(2-oxo-2-phenylmethoxyethyl)isoindole-5-carboxylate.
What is the SMILES notation for benzyl 1,3-dioxo-2-(2-oxo-2-phenylmethoxyethyl)isoindole-5-carboxylate?
The canonical SMILES for benzyl 1,3-dioxo-2-(2-oxo-2-phenylmethoxyethyl)isoindole-5-carboxylate is O=C(CN1C(=O)c2ccc(C(=O)OCc3ccccc3)cc2C1=O)OCc1ccccc1.
What is the InChIKey of benzyl 1,3-dioxo-2-(2-oxo-2-phenylmethoxyethyl)isoindole-5-carboxylate?
The InChIKey is XFYNZHCPEDZWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO6/c27-22(31-15-17-7-3-1-4-8-17)14-26-23(28)20-12-11-19(13-21(20)24(26)29)25(30)32-16-18-9-5-2-6-10-18/h1-13H,14-16H2.
What are the key properties of benzyl 1,3-dioxo-2-(2-oxo-2-phenylmethoxyethyl)isoindole-5-carboxylate?
benzyl 1,3-dioxo-2-(2-oxo-2-phenylmethoxyethyl)isoindole-5-carboxylate has a molecular weight of 429.43 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1,3-dioxo-2-(2-oxo-2-phenylmethoxyethyl)isoindole-5-carboxylate is sourced from PubChem (CID 1310453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).