6-(4-tert-butylphenoxy)-2-phenylbenzo[de]isoquinoline-1,3-dione

C28H23NO3 — CID 175101844

IUPAC6-(4-tert-butylphenoxy)-2-phenylbenzo[de]isoquinoline-1,3-dione
SMILESCC(C)(C)c1ccc(Oc2ccc3c4c(cccc24)C(=O)N(c2ccccc2)C3=O)cc1
InChIInChI=1S/C28H23NO3/c1-28(2,3)18-12-14-20(15-13-18)32-24-17-16-23-25-21(24)10-7-11-22(25)26(30)29(27(23)31)19-8-5-4-6-9-19/h4-17H,1-3H3
InChIKeyDVBPMKMOOKPRGR-UHFFFAOYSA-N
MW421.50 g/mol
LogP6.73
Rot. Bonds3

About 6-(4-tert-butylphenoxy)-2-phenylbenzo[de]isoquinoline-1,3-dione

6-(4-tert-butylphenoxy)-2-phenylbenzo[de]isoquinoline-1,3-dione (PubChem CID 175101844) has the molecular formula C28H23NO3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 6-(4-tert-butylphenoxy)-2-phenylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(4-tert-butylphenoxy)-2-phenylbenzo[de]isoquinoline-1,3-dione
PubChem CID175101844
Molecular FormulaC28H23NO3
Molecular Weight421.50 g/mol
Exact Mass421.17
IUPAC Name6-(4-tert-butylphenoxy)-2-phenylbenzo[de]isoquinoline-1,3-dione
SMILESCC(C)(C)c1ccc(Oc2ccc3c4c(cccc24)C(=O)N(c2ccccc2)C3=O)cc1
InChIInChI=1S/C28H23NO3/c1-28(2,3)18-12-14-20(15-13-18)32-24-17-16-23-25-21(24)10-7-11-22(25)26(30)29(27(23)31)19-8-5-4-6-9-19/h4-17H,1-3H3
InChIKeyDVBPMKMOOKPRGR-UHFFFAOYSA-N
XLogP6.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenoxy)-2-phenylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(4-tert-butylphenoxy)-2-phenylbenzo[de]isoquinoline-1,3-dione (CID 175101844) is 6-(4-tert-butylphenoxy)-2-phenylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(4-tert-butylphenoxy)-2-phenylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(4-tert-butylphenoxy)-2-phenylbenzo[de]isoquinoline-1,3-dione is CC(C)(C)c1ccc(Oc2ccc3c4c(cccc24)C(=O)N(c2ccccc2)C3=O)cc1.
What is the InChIKey of 6-(4-tert-butylphenoxy)-2-phenylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is DVBPMKMOOKPRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO3/c1-28(2,3)18-12-14-20(15-13-18)32-24-17-16-23-25-21(24)10-7-11-22(25)26(30)29(27(23)31)19-8-5-4-6-9-19/h4-17H,1-3H3.
What are the key properties of 6-(4-tert-butylphenoxy)-2-phenylbenzo[de]isoquinoline-1,3-dione?
6-(4-tert-butylphenoxy)-2-phenylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 421.50 g/mol, XLogP of 6.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenoxy)-2-phenylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 175101844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).