4-(4-aminophenoxy)aniline;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione

C34H26N4O7 — CID 170851886

IUPAC4-(4-aminophenoxy)aniline;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
SMILESNc1ccc(N)cc1.Nc1ccc(Oc2ccc(N)cc2)cc1.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21
InChIInChI=1S/C16H6O6.C12H12N2O.C6H8N2/c17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;7-5-1-2-6(8)4-3-5/h1-6H;1-8H,13-14H2;1-4H,7-8H2
InChIKeyOTMWZAUNIUBAAQ-UHFFFAOYSA-N
MW602.60 g/mol
LogP5.47
Rot. Bonds3

About 4-(4-aminophenoxy)aniline;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione

4-(4-aminophenoxy)aniline;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione (PubChem CID 170851886) has the molecular formula C34H26N4O7 and a molecular weight of 602.60 g/mol. Its IUPAC name is 4-(4-aminophenoxy)aniline;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-(4-aminophenoxy)aniline;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
PubChem CID170851886
Molecular FormulaC34H26N4O7
Molecular Weight602.60 g/mol
Exact Mass602.18
IUPAC Name4-(4-aminophenoxy)aniline;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
SMILESNc1ccc(N)cc1.Nc1ccc(Oc2ccc(N)cc2)cc1.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21
InChIInChI=1S/C16H6O6.C12H12N2O.C6H8N2/c17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;7-5-1-2-6(8)4-3-5/h1-6H;1-8H,13-14H2;1-4H,7-8H2
InChIKeyOTMWZAUNIUBAAQ-UHFFFAOYSA-N
XLogP5.47
TPSA200.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.60
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1H,3H-Benzo(1,2-c:4,5-c')difuran-1,3,5,7-tetrone--4,4'-oxydianiline (1/1)
CID 168256
1,4-Phenylenebis((4-(4-aminophenoxy)phenyl)methanone)
CID 4657281
4-(4-Aminophenoxy)aniline;benzene-1,3-diamine;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione
CID 169382
4-[4-[2-[4-(4-Aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 19891759
3,3-Bis[4-(4-amino-2-trifluoromethyl phenoxy)phenyl]phthalide
CID 101364276
N,N'-Bis[4-(4-aminophenoxy)phenyl]pyromellitic diimide
CID 572520
4-(4-Aminophenoxy)aniline;benzene-1,3-diamine;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;2-hydroxyethyl 2-methylprop-2-enoate
CID 175857
5,5'-[Propane-2,2-diylbis(4,1-phenyleneoxy)]di(2-benzofuran-1,3-dione)--benzene-1,4-diamine (1/1)
CID 6454127
5,5'-Carbonyldi(2-benzofuran-1,3-dione)--4,4'-[(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)bis(4,1-phenyleneoxy)]dianiline (1/1)
CID 44150287
4-(4-Aminophenoxy)aniline;benzene-1,4-diamine;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 44152652
Benzene-1,3-diamine;benzene-1,4-diamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione
CID 44153453
4-(4-Aminophenoxy)aniline;4-(4-aminophenyl)sulfonylaniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 44153751

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenoxy)aniline;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The IUPAC name of 4-(4-aminophenoxy)aniline;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione (CID 170851886) is 4-(4-aminophenoxy)aniline;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-(4-aminophenoxy)aniline;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The canonical SMILES for 4-(4-aminophenoxy)aniline;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione is Nc1ccc(N)cc1.Nc1ccc(Oc2ccc(N)cc2)cc1.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.
What is the InChIKey of 4-(4-aminophenoxy)aniline;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The InChIKey is OTMWZAUNIUBAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6O6.C12H12N2O.C6H8N2/c17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;7-5-1-2-6(8)4-3-5/h1-6H;1-8H,13-14H2;1-4H,7-8H2.
What are the key properties of 4-(4-aminophenoxy)aniline;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
4-(4-aminophenoxy)aniline;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione has a molecular weight of 602.60 g/mol, XLogP of 5.47, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenoxy)aniline;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 170851886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).