3-[4-[4-(3-aminophenoxy)phenyl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone

C34H22N2O8 — CID 170852094

IUPAC3-[4-[4-(3-aminophenoxy)phenyl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
SMILESNc1cccc(Oc2ccc(-c3ccc(Oc4cccc(N)c4)cc3)cc2)c1.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12
InChIInChI=1S/C24H20N2O2.C10H2O6/c25-19-3-1-5-23(15-19)27-21-11-7-17(8-12-21)18-9-13-22(14-10-18)28-24-6-2-4-20(26)16-24;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h1-16H,25-26H2;1-2H
InChIKeyLZGDIPKQMQJOEQ-UHFFFAOYSA-N
MW586.56 g/mol
LogP5.60
Rot. Bonds5

About 3-[4-[4-(3-aminophenoxy)phenyl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone

3-[4-[4-(3-aminophenoxy)phenyl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone (PubChem CID 170852094) has the molecular formula C34H22N2O8 and a molecular weight of 586.56 g/mol. Its IUPAC name is 3-[4-[4-(3-aminophenoxy)phenyl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone.

Molecular Properties

Compound Name3-[4-[4-(3-aminophenoxy)phenyl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
PubChem CID170852094
Molecular FormulaC34H22N2O8
Molecular Weight586.56 g/mol
Exact Mass586.14
IUPAC Name3-[4-[4-(3-aminophenoxy)phenyl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
SMILESNc1cccc(Oc2ccc(-c3ccc(Oc4cccc(N)c4)cc3)cc2)c1.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12
InChIInChI=1S/C24H20N2O2.C10H2O6/c25-19-3-1-5-23(15-19)27-21-11-7-17(8-12-21)18-9-13-22(14-10-18)28-24-6-2-4-20(26)16-24;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h1-16H,25-26H2;1-2H
InChIKeyLZGDIPKQMQJOEQ-UHFFFAOYSA-N
XLogP5.60
TPSA165.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.56
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-aminophenoxy)phenyl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
The IUPAC name of 3-[4-[4-(3-aminophenoxy)phenyl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone (CID 170852094) is 3-[4-[4-(3-aminophenoxy)phenyl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone.
What is the SMILES notation for 3-[4-[4-(3-aminophenoxy)phenyl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
The canonical SMILES for 3-[4-[4-(3-aminophenoxy)phenyl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone is Nc1cccc(Oc2ccc(-c3ccc(Oc4cccc(N)c4)cc3)cc2)c1.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12.
What is the InChIKey of 3-[4-[4-(3-aminophenoxy)phenyl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
The InChIKey is LZGDIPKQMQJOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2.C10H2O6/c25-19-3-1-5-23(15-19)27-21-11-7-17(8-12-21)18-9-13-22(14-10-18)28-24-6-2-4-20(26)16-24;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h1-16H,25-26H2;1-2H.
What are the key properties of 3-[4-[4-(3-aminophenoxy)phenyl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
3-[4-[4-(3-aminophenoxy)phenyl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone has a molecular weight of 586.56 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-aminophenoxy)phenyl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone is sourced from PubChem (CID 170852094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).