2-[5-(3-methoxy-4-phenylphenoxy)pentyl]isoindole-1,3-dione

C26H25NO4 — CID 21281161

IUPAC2-[5-(3-methoxy-4-phenylphenoxy)pentyl]isoindole-1,3-dione
SMILESCOc1cc(OCCCCCN2C(=O)c3ccccc3C2=O)ccc1-c1ccccc1
InChIInChI=1S/C26H25NO4/c1-30-24-18-20(14-15-21(24)19-10-4-2-5-11-19)31-17-9-3-8-16-27-25(28)22-12-6-7-13-23(22)26(27)29/h2,4-7,10-15,18H,3,8-9,16-17H2,1H3
InChIKeyKUVDXIRWJNGCIR-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.21
Rot. Bonds9

About 2-[5-(3-methoxy-4-phenylphenoxy)pentyl]isoindole-1,3-dione

2-[5-(3-methoxy-4-phenylphenoxy)pentyl]isoindole-1,3-dione (PubChem CID 21281161) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[5-(3-methoxy-4-phenylphenoxy)pentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-(3-methoxy-4-phenylphenoxy)pentyl]isoindole-1,3-dione
PubChem CID21281161
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name2-[5-(3-methoxy-4-phenylphenoxy)pentyl]isoindole-1,3-dione
SMILESCOc1cc(OCCCCCN2C(=O)c3ccccc3C2=O)ccc1-c1ccccc1
InChIInChI=1S/C26H25NO4/c1-30-24-18-20(14-15-21(24)19-10-4-2-5-11-19)31-17-9-3-8-16-27-25(28)22-12-6-7-13-23(22)26(27)29/h2,4-7,10-15,18H,3,8-9,16-17H2,1H3
InChIKeyKUVDXIRWJNGCIR-UHFFFAOYSA-N
XLogP5.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[5-(3-methoxy-4-phenylphenoxy)pentyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-(3-methoxy-4-phenylphenoxy)pentyl]isoindole-1,3-dione (CID 21281161) is 2-[5-(3-methoxy-4-phenylphenoxy)pentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-(3-methoxy-4-phenylphenoxy)pentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-(3-methoxy-4-phenylphenoxy)pentyl]isoindole-1,3-dione is COc1cc(OCCCCCN2C(=O)c3ccccc3C2=O)ccc1-c1ccccc1.
What is the InChIKey of 2-[5-(3-methoxy-4-phenylphenoxy)pentyl]isoindole-1,3-dione?
The InChIKey is KUVDXIRWJNGCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-30-24-18-20(14-15-21(24)19-10-4-2-5-11-19)31-17-9-3-8-16-27-25(28)22-12-6-7-13-23(22)26(27)29/h2,4-7,10-15,18H,3,8-9,16-17H2,1H3.
What are the key properties of 2-[5-(3-methoxy-4-phenylphenoxy)pentyl]isoindole-1,3-dione?
2-[5-(3-methoxy-4-phenylphenoxy)pentyl]isoindole-1,3-dione has a molecular weight of 415.49 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methoxy-4-phenylphenoxy)pentyl]isoindole-1,3-dione is sourced from PubChem (CID 21281161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).