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

C25H21NO5 — CID 3099113

IUPACbutyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
SMILESCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O
InChIInChI=1S/C25H21NO5/c1-2-3-15-30-25(29)17-9-14-21-22(16-17)24(28)26(23(21)27)18-10-12-20(13-11-18)31-19-7-5-4-6-8-19/h4-14,16H,2-3,15H2,1H3
InChIKeyPDGUUUJGVQNTDQ-UHFFFAOYSA-N
MW415.45 g/mol
LogP5.24
Rot. Bonds7

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

butyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate (PubChem CID 3099113) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is butyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate.

Molecular Properties

Compound Namebutyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
PubChem CID3099113
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Namebutyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
SMILESCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O
InChIInChI=1S/C25H21NO5/c1-2-3-15-30-25(29)17-9-14-21-22(16-17)24(28)26(23(21)27)18-10-12-20(13-11-18)31-19-7-5-4-6-8-19/h4-14,16H,2-3,15H2,1H3
InChIKeyPDGUUUJGVQNTDQ-UHFFFAOYSA-N
XLogP5.24
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate?
The IUPAC name of butyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate (CID 3099113) is butyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate.
What is the SMILES notation for butyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate?
The canonical SMILES for butyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate is CCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O.
What is the InChIKey of butyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate?
The InChIKey is PDGUUUJGVQNTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5/c1-2-3-15-30-25(29)17-9-14-21-22(16-17)24(28)26(23(21)27)18-10-12-20(13-11-18)31-19-7-5-4-6-8-19/h4-14,16H,2-3,15H2,1H3.
What are the key properties of butyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate?
butyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate is sourced from PubChem (CID 3099113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).