ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate

C23H17NO5 — CID 1081964

IUPACethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O
InChIInChI=1S/C23H17NO5/c1-2-28-23(27)15-8-13-19-20(14-15)22(26)24(21(19)25)16-9-11-18(12-10-16)29-17-6-4-3-5-7-17/h3-14H,2H2,1H3
InChIKeyATHGHWNQCMVYNP-UHFFFAOYSA-N
MW387.39 g/mol
LogP4.46
Rot. Bonds5

About ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate

ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate (PubChem CID 1081964) has the molecular formula C23H17NO5 and a molecular weight of 387.39 g/mol. Its IUPAC name is ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
PubChem CID1081964
Molecular FormulaC23H17NO5
Molecular Weight387.39 g/mol
Exact Mass387.11
IUPAC Nameethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O
InChIInChI=1S/C23H17NO5/c1-2-28-23(27)15-8-13-19-20(14-15)22(26)24(21(19)25)16-9-11-18(12-10-16)29-17-6-4-3-5-7-17/h3-14H,2H2,1H3
InChIKeyATHGHWNQCMVYNP-UHFFFAOYSA-N
XLogP4.46
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 54.46
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 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 174332628
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23907240
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1009909
(1-oxo-1-phenylpropan-2-yl) 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3143241
ethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24530050
(4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 4555108
propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2322843
4-(4-aminophenoxy)aniline;2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxyethyl 2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate;2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate
CID 159542886
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216905
5-(1,3-dioxoisoindole-5-carbonyl)-2-(4-phenoxyphenyl)isoindole-1,3-dione
CID 100990572
2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate?
The IUPAC name of ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate (CID 1081964) is ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate.
What is the SMILES notation for ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate?
The canonical SMILES for ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate is CCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O.
What is the InChIKey of ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate?
The InChIKey is ATHGHWNQCMVYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO5/c1-2-28-23(27)15-8-13-19-20(14-15)22(26)24(21(19)25)16-9-11-18(12-10-16)29-17-6-4-3-5-7-17/h3-14H,2H2,1H3.
What are the key properties of ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate?
ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate has a molecular weight of 387.39 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate is sourced from PubChem (CID 1081964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).