4-[(4-aminophenyl)methyl]aniline;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione

C30H20N2O7 — CID 156614081

IUPAC4-[(4-aminophenyl)methyl]aniline;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione
SMILESNc1ccc(Cc2ccc(N)cc2)cc1.O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C17H6O7.C13H14N2/c18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-6H;1-8H,9,14-15H2
InChIKeyIFEAISCLDUUNFZ-UHFFFAOYSA-N
MW520.50 g/mol
LogP3.98
Rot. Bonds4

About 4-[(4-aminophenyl)methyl]aniline;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione

4-[(4-aminophenyl)methyl]aniline;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione (PubChem CID 156614081) has the molecular formula C30H20N2O7 and a molecular weight of 520.50 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl]aniline;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-[(4-aminophenyl)methyl]aniline;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione
PubChem CID156614081
Molecular FormulaC30H20N2O7
Molecular Weight520.50 g/mol
Exact Mass520.13
IUPAC Name4-[(4-aminophenyl)methyl]aniline;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione
SMILESNc1ccc(Cc2ccc(N)cc2)cc1.O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C17H6O7.C13H14N2/c18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-6H;1-8H,9,14-15H2
InChIKeyIFEAISCLDUUNFZ-UHFFFAOYSA-N
XLogP3.98
TPSA155.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.50
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methyl]aniline;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione?
The IUPAC name of 4-[(4-aminophenyl)methyl]aniline;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione (CID 156614081) is 4-[(4-aminophenyl)methyl]aniline;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-[(4-aminophenyl)methyl]aniline;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione?
The canonical SMILES for 4-[(4-aminophenyl)methyl]aniline;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione is Nc1ccc(Cc2ccc(N)cc2)cc1.O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 4-[(4-aminophenyl)methyl]aniline;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione?
The InChIKey is IFEAISCLDUUNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H6O7.C13H14N2/c18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-6H;1-8H,9,14-15H2.
What are the key properties of 4-[(4-aminophenyl)methyl]aniline;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione?
4-[(4-aminophenyl)methyl]aniline;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione has a molecular weight of 520.50 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methyl]aniline;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 156614081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).