3-[3-(3-aminophenoxy)phenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione

C34H22N2O8 — CID 170852031

IUPAC3-[3-(3-aminophenoxy)phenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
SMILESNc1cccc(Oc2cccc(Oc3cccc(N)c3)c2)c1.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21
InChIInChI=1S/C18H16N2O2.C16H6O6/c19-13-4-1-6-15(10-13)21-17-8-3-9-18(12-17)22-16-7-2-5-14(20)11-16;17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18/h1-12H,19-20H2;1-6H
InChIKeyWBMRRVDVTRBPAT-UHFFFAOYSA-N
MW586.56 g/mol
LogP6.41
Rot. Bonds5

About 3-[3-(3-aminophenoxy)phenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione

3-[3-(3-aminophenoxy)phenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione (PubChem CID 170852031) has the molecular formula C34H22N2O8 and a molecular weight of 586.56 g/mol. Its IUPAC name is 3-[3-(3-aminophenoxy)phenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name3-[3-(3-aminophenoxy)phenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
PubChem CID170852031
Molecular FormulaC34H22N2O8
Molecular Weight586.56 g/mol
Exact Mass586.14
IUPAC Name3-[3-(3-aminophenoxy)phenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
SMILESNc1cccc(Oc2cccc(Oc3cccc(N)c3)c2)c1.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21
InChIInChI=1S/C18H16N2O2.C16H6O6/c19-13-4-1-6-15(10-13)21-17-8-3-9-18(12-17)22-16-7-2-5-14(20)11-16;17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18/h1-12H,19-20H2;1-6H
InChIKeyWBMRRVDVTRBPAT-UHFFFAOYSA-N
XLogP6.41
TPSA157.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.56
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminophenoxy)phenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The IUPAC name of 3-[3-(3-aminophenoxy)phenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione (CID 170852031) is 3-[3-(3-aminophenoxy)phenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 3-[3-(3-aminophenoxy)phenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The canonical SMILES for 3-[3-(3-aminophenoxy)phenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione is Nc1cccc(Oc2cccc(Oc3cccc(N)c3)c2)c1.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.
What is the InChIKey of 3-[3-(3-aminophenoxy)phenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The InChIKey is WBMRRVDVTRBPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2.C16H6O6/c19-13-4-1-6-15(10-13)21-17-8-3-9-18(12-17)22-16-7-2-5-14(20)11-16;17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18/h1-12H,19-20H2;1-6H.
What are the key properties of 3-[3-(3-aminophenoxy)phenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
3-[3-(3-aminophenoxy)phenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione has a molecular weight of 586.56 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminophenoxy)phenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 170852031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).