3-[3-butyl-4-(ethylamino)phenyl]-7-phenylfuro[2,3-f][1]benzofuran-2,6-dione

C28H25NO4 — CID 54199112

IUPAC3-[3-butyl-4-(ethylamino)phenyl]-7-phenylfuro[2,3-f][1]benzofuran-2,6-dione
SMILESCCCCc1cc(C2=c3cc4c(cc3OC2=O)=C(c2ccccc2)C(=O)O4)ccc1NCC
InChIInChI=1S/C28H25NO4/c1-3-5-9-18-14-19(12-13-22(18)29-4-2)26-21-16-23-20(15-24(21)33-28(26)31)25(27(30)32-23)17-10-7-6-8-11-17/h6-8,10-16,29H,3-5,9H2,1-2H3
InChIKeyPNYRZDDYOWUYQC-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.70
Rot. Bonds7

About 3-[3-butyl-4-(ethylamino)phenyl]-7-phenylfuro[2,3-f][1]benzofuran-2,6-dione

3-[3-butyl-4-(ethylamino)phenyl]-7-phenylfuro[2,3-f][1]benzofuran-2,6-dione (PubChem CID 54199112) has the molecular formula C28H25NO4 and a molecular weight of 439.51 g/mol. Its IUPAC name is 3-[3-butyl-4-(ethylamino)phenyl]-7-phenylfuro[2,3-f][1]benzofuran-2,6-dione.

Molecular Properties

Compound Name3-[3-butyl-4-(ethylamino)phenyl]-7-phenylfuro[2,3-f][1]benzofuran-2,6-dione
PubChem CID54199112
Molecular FormulaC28H25NO4
Molecular Weight439.51 g/mol
Exact Mass439.18
IUPAC Name3-[3-butyl-4-(ethylamino)phenyl]-7-phenylfuro[2,3-f][1]benzofuran-2,6-dione
SMILESCCCCc1cc(C2=c3cc4c(cc3OC2=O)=C(c2ccccc2)C(=O)O4)ccc1NCC
InChIInChI=1S/C28H25NO4/c1-3-5-9-18-14-19(12-13-22(18)29-4-2)26-21-16-23-20(15-24(21)33-28(26)31)25(27(30)32-23)17-10-7-6-8-11-17/h6-8,10-16,29H,3-5,9H2,1-2H3
InChIKeyPNYRZDDYOWUYQC-UHFFFAOYSA-N
XLogP3.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-butyl-4-(ethylamino)phenyl]-7-phenylfuro[2,3-f][1]benzofuran-2,6-dione?
The IUPAC name of 3-[3-butyl-4-(ethylamino)phenyl]-7-phenylfuro[2,3-f][1]benzofuran-2,6-dione (CID 54199112) is 3-[3-butyl-4-(ethylamino)phenyl]-7-phenylfuro[2,3-f][1]benzofuran-2,6-dione.
What is the SMILES notation for 3-[3-butyl-4-(ethylamino)phenyl]-7-phenylfuro[2,3-f][1]benzofuran-2,6-dione?
The canonical SMILES for 3-[3-butyl-4-(ethylamino)phenyl]-7-phenylfuro[2,3-f][1]benzofuran-2,6-dione is CCCCc1cc(C2=c3cc4c(cc3OC2=O)=C(c2ccccc2)C(=O)O4)ccc1NCC.
What is the InChIKey of 3-[3-butyl-4-(ethylamino)phenyl]-7-phenylfuro[2,3-f][1]benzofuran-2,6-dione?
The InChIKey is PNYRZDDYOWUYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO4/c1-3-5-9-18-14-19(12-13-22(18)29-4-2)26-21-16-23-20(15-24(21)33-28(26)31)25(27(30)32-23)17-10-7-6-8-11-17/h6-8,10-16,29H,3-5,9H2,1-2H3.
What are the key properties of 3-[3-butyl-4-(ethylamino)phenyl]-7-phenylfuro[2,3-f][1]benzofuran-2,6-dione?
3-[3-butyl-4-(ethylamino)phenyl]-7-phenylfuro[2,3-f][1]benzofuran-2,6-dione has a molecular weight of 439.51 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-butyl-4-(ethylamino)phenyl]-7-phenylfuro[2,3-f][1]benzofuran-2,6-dione is sourced from PubChem (CID 54199112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).