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

C28H18N2O7 — CID 170852035

IUPAC4-(4-aminophenoxy)aniline;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
SMILESNc1ccc(Oc2ccc(N)cc2)cc1.O=C1OC(=O)c2cc(-c3cccc4c3C(=O)OC4=O)ccc21
InChIInChI=1S/C16H6O6.C12H12N2O/c17-13-9-5-4-7(6-11(9)15(19)21-13)8-2-1-3-10-12(8)16(20)22-14(10)18;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-6H;1-8H,13-14H2
InChIKeyVFVOEBVPGKGMQG-UHFFFAOYSA-N
MW494.46 g/mol
LogP4.62
Rot. Bonds3

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

4-(4-aminophenoxy)aniline;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione (PubChem CID 170852035) has the molecular formula C28H18N2O7 and a molecular weight of 494.46 g/mol. Its IUPAC name is 4-(4-aminophenoxy)aniline;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-(4-aminophenoxy)aniline;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
PubChem CID170852035
Molecular FormulaC28H18N2O7
Molecular Weight494.46 g/mol
Exact Mass494.11
IUPAC Name4-(4-aminophenoxy)aniline;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
SMILESNc1ccc(Oc2ccc(N)cc2)cc1.O=C1OC(=O)c2cc(-c3cccc4c3C(=O)OC4=O)ccc21
InChIInChI=1S/C16H6O6.C12H12N2O/c17-13-9-5-4-7(6-11(9)15(19)21-13)8-2-1-3-10-12(8)16(20)22-14(10)18;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-6H;1-8H,13-14H2
InChIKeyVFVOEBVPGKGMQG-UHFFFAOYSA-N
XLogP4.62
TPSA148.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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
Bis(4-aminophenyl) Terephthalate
CID 53401222
Disodium;5-(4-aminophenoxy)-2-(6-methoxynaphthalen-2-yl)benzene-1,3-dicarboxylate
CID 145973327
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
Benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
CID 159673650
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
5,5'-Carbonyldi(2-benzofuran-1,3-dione)--3,3'-[(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis(butane-4,1-diyloxy)]dianiline (1/1)
CID 44150733
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenoxy)aniline;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The IUPAC name of 4-(4-aminophenoxy)aniline;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione (CID 170852035) is 4-(4-aminophenoxy)aniline;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-(4-aminophenoxy)aniline;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The canonical SMILES for 4-(4-aminophenoxy)aniline;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione is Nc1ccc(Oc2ccc(N)cc2)cc1.O=C1OC(=O)c2cc(-c3cccc4c3C(=O)OC4=O)ccc21.
What is the InChIKey of 4-(4-aminophenoxy)aniline;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The InChIKey is VFVOEBVPGKGMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6O6.C12H12N2O/c17-13-9-5-4-7(6-11(9)15(19)21-13)8-2-1-3-10-12(8)16(20)22-14(10)18;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-6H;1-8H,13-14H2.
What are the key properties of 4-(4-aminophenoxy)aniline;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
4-(4-aminophenoxy)aniline;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione has a molecular weight of 494.46 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenoxy)aniline;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 170852035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).