4-(4-amino-2-methylphenyl)-3-methylaniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone

C40H24N2O12 — CID 170852208

IUPAC4-(4-amino-2-methylphenyl)-3-methylaniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
SMILESCc1cc(N)ccc1-c1ccc(N)cc1C.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12
InChIInChI=1S/C16H6O6.C14H16N2.C10H2O6/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;1-9-7-11(15)3-5-13(9)14-6-4-12(16)8-10(14)2;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h1-6H;3-8H,15-16H2,1-2H3;1-2H
InChIKeyZKNNTWBHRIFPLZ-UHFFFAOYSA-N
MW724.63 g/mol
LogP4.61
Rot. Bonds2

About 4-(4-amino-2-methylphenyl)-3-methylaniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone

4-(4-amino-2-methylphenyl)-3-methylaniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone (PubChem CID 170852208) has the molecular formula C40H24N2O12 and a molecular weight of 724.63 g/mol. Its IUPAC name is 4-(4-amino-2-methylphenyl)-3-methylaniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone.

Molecular Properties

Compound Name4-(4-amino-2-methylphenyl)-3-methylaniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
PubChem CID170852208
Molecular FormulaC40H24N2O12
Molecular Weight724.63 g/mol
Exact Mass724.13
IUPAC Name4-(4-amino-2-methylphenyl)-3-methylaniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
SMILESCc1cc(N)ccc1-c1ccc(N)cc1C.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12
InChIInChI=1S/C16H6O6.C14H16N2.C10H2O6/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;1-9-7-11(15)3-5-13(9)14-6-4-12(16)8-10(14)2;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h1-6H;3-8H,15-16H2,1-2H3;1-2H
InChIKeyZKNNTWBHRIFPLZ-UHFFFAOYSA-N
XLogP4.61
TPSA233.34 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.63
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

Furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
CID 272598
2,4-Diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
CID 6453678
Bpda tfmb
CID 131720099
4-[4-Amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 145429893
4-[2-(4-Aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 159161438
Benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
CID 159673650
4-[(4-Aminophenyl)methyl]aniline;dimethyl benzene-1,4-dicarboxylate;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol
CID 170698
4-[(4-Aminophenyl)methyl]aniline;3-[[3-aminopropyl(dimethyl)silyl]oxy-dimethylsilyl]propan-1-amine;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione
CID 173879
4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carboxylic acid;(1S,2R,6S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6452814
2,4-Diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
CID 6454325
Skybond 703
CID 156614081
4-[(4-Aminophenyl)methyl]aniline;dimethyl benzene-1,4-dicarboxylate;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;propane-1,2,3-triol
CID 170851667

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-methylphenyl)-3-methylaniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
The IUPAC name of 4-(4-amino-2-methylphenyl)-3-methylaniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone (CID 170852208) is 4-(4-amino-2-methylphenyl)-3-methylaniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone.
What is the SMILES notation for 4-(4-amino-2-methylphenyl)-3-methylaniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
The canonical SMILES for 4-(4-amino-2-methylphenyl)-3-methylaniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone is Cc1cc(N)ccc1-c1ccc(N)cc1C.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12.
What is the InChIKey of 4-(4-amino-2-methylphenyl)-3-methylaniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
The InChIKey is ZKNNTWBHRIFPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6O6.C14H16N2.C10H2O6/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;1-9-7-11(15)3-5-13(9)14-6-4-12(16)8-10(14)2;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h1-6H;3-8H,15-16H2,1-2H3;1-2H.
What are the key properties of 4-(4-amino-2-methylphenyl)-3-methylaniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
4-(4-amino-2-methylphenyl)-3-methylaniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone has a molecular weight of 724.63 g/mol, XLogP of 4.61, 2 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-methylphenyl)-3-methylaniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone is sourced from PubChem (CID 170852208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).