4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;5-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]-2-propanoylbenzoic acid

C93H70N4O16 — CID 165045999

IUPAC4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;5-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]-2-propanoylbenzoic acid
SMILESCCC(=O)c1ccc(-c2ccc(C(=O)Cc3ccc(Cc4ccc(C)cc4)cc3)cc2)cc1C(=O)O.Cc1ccc(Cc2ccc(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)cc2)cc1.Nc1ccc(Cc2ccc(N)cc2)cc1.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.O=C=O
InChIInChI=1S/C32H28O4.C31H22N2O4.C16H6O6.C13H14N2.CO2/c1-3-30(33)28-17-16-27(20-29(28)32(35)36)25-12-14-26(15-13-25)31(34)19-24-10-8-23(9-11-24)18-22-6-4-21(2)5-7-22;1-18-3-5-19(6-4-18)15-20-7-11-23(12-8-20)33-30(36)25-14-10-22(17-27(25)31(33)37)21-9-13-24-26(16-21)29(35)32(2)28(24)34;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;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;2-1-3/h4-17,20H,3,18-19H2,1-2H3,(H,35,36);3-14,16-17H,15H2,1-2H3;1-6H;1-8H,9,14-15H2;
InChIKeyOXDRLERBHWUMGB-UHFFFAOYSA-N
MW1499.59 g/mol
LogP16.08
Rot. Bonds16

About 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;5-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]-2-propanoylbenzoic acid

4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;5-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]-2-propanoylbenzoic acid (PubChem CID 165045999) has the molecular formula C93H70N4O16 and a molecular weight of 1499.59 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;5-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]-2-propanoylbenzoic acid.

Molecular Properties

Compound Name4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;5-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]-2-propanoylbenzoic acid
PubChem CID165045999
Molecular FormulaC93H70N4O16
Molecular Weight1499.59 g/mol
Exact Mass1498.48
IUPAC Name4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;5-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]-2-propanoylbenzoic acid
SMILESCCC(=O)c1ccc(-c2ccc(C(=O)Cc3ccc(Cc4ccc(C)cc4)cc3)cc2)cc1C(=O)O.Cc1ccc(Cc2ccc(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)cc2)cc1.Nc1ccc(Cc2ccc(N)cc2)cc1.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.O=C=O
InChIInChI=1S/C32H28O4.C31H22N2O4.C16H6O6.C13H14N2.CO2/c1-3-30(33)28-17-16-27(20-29(28)32(35)36)25-12-14-26(15-13-25)31(34)19-24-10-8-23(9-11-24)18-22-6-4-21(2)5-7-22;1-18-3-5-19(6-4-18)15-20-7-11-23(12-8-20)33-30(36)25-14-10-22(17-27(25)31(33)37)21-9-13-24-26(16-21)29(35)32(2)28(24)34;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;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;2-1-3/h4-17,20H,3,18-19H2,1-2H3,(H,35,36);3-14,16-17H,15H2,1-2H3;1-6H;1-8H,9,14-15H2;
InChIKeyOXDRLERBHWUMGB-UHFFFAOYSA-N
XLogP16.08
TPSA319.12 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001499.59
LogP ≤ 516.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;5-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]-2-propanoylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;5-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]-2-propanoylbenzoic acid?
The IUPAC name of 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;5-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]-2-propanoylbenzoic acid (CID 165045999) is 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;5-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]-2-propanoylbenzoic acid.
What is the SMILES notation for 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;5-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]-2-propanoylbenzoic acid?
The canonical SMILES for 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;5-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]-2-propanoylbenzoic acid is CCC(=O)c1ccc(-c2ccc(C(=O)Cc3ccc(Cc4ccc(C)cc4)cc3)cc2)cc1C(=O)O.Cc1ccc(Cc2ccc(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)cc2)cc1.Nc1ccc(Cc2ccc(N)cc2)cc1.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.O=C=O.
What is the InChIKey of 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;5-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]-2-propanoylbenzoic acid?
The InChIKey is OXDRLERBHWUMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O4.C31H22N2O4.C16H6O6.C13H14N2.CO2/c1-3-30(33)28-17-16-27(20-29(28)32(35)36)25-12-14-26(15-13-25)31(34)19-24-10-8-23(9-11-24)18-22-6-4-21(2)5-7-22;1-18-3-5-19(6-4-18)15-20-7-11-23(12-8-20)33-30(36)25-14-10-22(17-27(25)31(33)37)21-9-13-24-26(16-21)29(35)32(2)28(24)34;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;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;2-1-3/h4-17,20H,3,18-19H2,1-2H3,(H,35,36);3-14,16-17H,15H2,1-2H3;1-6H;1-8H,9,14-15H2;.
What are the key properties of 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;5-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]-2-propanoylbenzoic acid?
4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;5-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]-2-propanoylbenzoic acid has a molecular weight of 1499.59 g/mol, XLogP of 16.08, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;5-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]-2-propanoylbenzoic acid is sourced from PubChem (CID 165045999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).