phenacyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

C24H17NO6 — CID 983574

IUPACphenacyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccccc4)cc3C2=O)cc1
InChIInChI=1S/C24H17NO6/c1-30-18-10-8-17(9-11-18)25-22(27)19-12-7-16(13-20(19)23(25)28)24(29)31-14-21(26)15-5-3-2-4-6-15/h2-13H,14H2,1H3
InChIKeyRYOSLDSESMFPLO-UHFFFAOYSA-N
MW415.40 g/mol
LogP3.54
Rot. Bonds6

About phenacyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

phenacyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 983574) has the molecular formula C24H17NO6 and a molecular weight of 415.40 g/mol. Its IUPAC name is phenacyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Namephenacyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID983574
Molecular FormulaC24H17NO6
Molecular Weight415.40 g/mol
Exact Mass415.11
IUPAC Namephenacyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccccc4)cc3C2=O)cc1
InChIInChI=1S/C24H17NO6/c1-30-18-10-8-17(9-11-18)25-22(27)19-12-7-16(13-20(19)23(25)28)24(29)31-14-21(26)15-5-3-2-4-6-15/h2-13H,14H2,1H3
InChIKeyRYOSLDSESMFPLO-UHFFFAOYSA-N
XLogP3.54
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenacyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of phenacyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 983574) is phenacyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for phenacyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for phenacyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is COc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccccc4)cc3C2=O)cc1.
What is the InChIKey of phenacyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is RYOSLDSESMFPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO6/c1-30-18-10-8-17(9-11-18)25-22(27)19-12-7-16(13-20(19)23(25)28)24(29)31-14-21(26)15-5-3-2-4-6-15/h2-13H,14H2,1H3.
What are the key properties of phenacyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
phenacyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 415.40 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 983574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).