[(Z)-benzo[e][1]benzofuran-1-ylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(E)-[6-(methylamino)-9-(2-methylbenzoyl)-3-oxo-6H-indeno[2,1-g][1]benzofuran-2-ylidene]amino] acetate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate

C126H119N9O17S — CID 172935920

About [(Z)-benzo[e][1]benzofuran-1-ylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(E)-[6-(methylamino)-9-(2-methylbenzoyl)-3-oxo-6H-indeno[2,1-g][1]benzofuran-2-ylidene]amino] acetate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate

[(Z)-benzo[e][1]benzofuran-1-ylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(E)-[6-(methylamino)-9-(2-methylbenzoyl)-3-oxo-6H-indeno[2,1-g][1]benzofuran-2-ylidene]amino] acetate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate (PubChem CID 172935920) has the molecular formula C126H119N9O17S and a molecular weight of 2063.45 g/mol. Its IUPAC name is [(Z)-benzo[e][1]benzofuran-1-ylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(E)-[6-(methylamino)-9-(2-methylbenzoyl)-3-oxo-6H-indeno[2,1-g][1]benzofuran-2-ylidene]amino] acetate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate.

Molecular Properties

• Compound Name: [(Z)-benzo[e][1]benzofuran-1-ylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(E)-[6-(methylamino)-9-(2-methylbenzoyl)-3-oxo-6H-indeno[2,1-g][1]benzofuran-2-ylidene]amino] acetate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate
• PubChem CID: 172935920
• Molecular Formula: C126H119N9O17S
• Molecular Weight: 2063.45 g/mol
• Exact Mass: 2061.84
• IUPAC Name: [(Z)-benzo[e][1]benzofuran-1-ylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(E)-[6-(methylamino)-9-(2-methylbenzoyl)-3-oxo-6H-indeno[2,1-g][1]benzofuran-2-ylidene]amino] acetate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate
• SMILES: CC(=O)O/N=C1\COc2ccc3ccccc3c21.CCCCCC/C(=N/OC(=O)c1ccccc1)C(=O)c1ccc(Sc2ccccc2)cc1.CNC1c2ccc(C(=O)c3ccccc3C)cc2-c2c1ccc1c2O/C(=N/OC(C)=O)C1=O.CNC1c2ccc(C(=O)c3ccccc3C)cc2-c2cc(/C(C)=N/OC(=O)C(C)(C)N3CCCCC3)ccc21.CNC1c2ccc(C(=O)c3ccccc3C)cc2-c2cc(/C(C)=N/OC(C)=O)ccc21
• InChI: InChI=1S/C33H37N3O3.C27H27NO3S.C26H20N2O5.C26H24N2O3.C14H11NO3/c1-21-11-7-8-12-25(21)31(37)24-14-16-27-29(20-24)28-19-23(13-15-26(28)30(27)34-5)22(2)35-39-32(38)33(3,4)36-17-9-6-10-18-36;1-2-3-4-11-16-25(28-31-27(30)22-12-7-5-8-13-22)26(29)21-17-19-24(20-18-21)32-23-14-9-6-10-15-23;1-13-6-4-5-7-16(13)23(30)15-8-9-17-20(12-15)21-18(22(17)27-3)10-11-19-24(31)26(32-25(19)21)28-33-14(2)29;1-15-7-5-6-8-20(15)26(30)19-10-12-22-24(14-19)23-13-18(16(2)28-31-17(3)29)9-11-21(23)25(22)27-4;1-9(16)18-15-12-8-17-13-7-6-10-4-2-3-5-11(10)14(12)13/h7-8,11-16,19-20,30,34H,6,9-10,17-18H2,1-5H3;5-10,12-15,17-20H,2-4,11,16H2,1H3;4-12,22,27H,1-3H3;5-14,25,27H,1-4H3;2-7H,8H2,1H3/b35-22+;28-25-;28-26+;28-16+;15-12+
• InChIKey: HLVPEOTUVUWIQD-ZSNRSQPBSA-N
• XLogP: 24.52
• TPSA: 336.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2063.45
LogP ≤ 5	24.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-benzo[e][1]benzofuran-1-ylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(E)-[6-(methylamino)-9-(2-methylbenzoyl)-3-oxo-6H-indeno[2,1-g][1]benzofuran-2-ylidene]amino] acetate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate?

The IUPAC name of [(Z)-benzo[e][1]benzofuran-1-ylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(E)-[6-(methylamino)-9-(2-methylbenzoyl)-3-oxo-6H-indeno[2,1-g][1]benzofuran-2-ylidene]amino] acetate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate (CID 172935920) is [(Z)-benzo[e][1]benzofuran-1-ylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(E)-[6-(methylamino)-9-(2-methylbenzoyl)-3-oxo-6H-indeno[2,1-g][1]benzofuran-2-ylidene]amino] acetate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate.

What is the SMILES notation for [(Z)-benzo[e][1]benzofuran-1-ylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(E)-[6-(methylamino)-9-(2-methylbenzoyl)-3-oxo-6H-indeno[2,1-g][1]benzofuran-2-ylidene]amino] acetate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate?

The canonical SMILES for [(Z)-benzo[e][1]benzofuran-1-ylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(E)-[6-(methylamino)-9-(2-methylbenzoyl)-3-oxo-6H-indeno[2,1-g][1]benzofuran-2-ylidene]amino] acetate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate is CC(=O)O/N=C1\COc2ccc3ccccc3c21.CCCCCC/C(=N/OC(=O)c1ccccc1)C(=O)c1ccc(Sc2ccccc2)cc1.CNC1c2ccc(C(=O)c3ccccc3C)cc2-c2c1ccc1c2O/C(=N/OC(C)=O)C1=O.CNC1c2ccc(C(=O)c3ccccc3C)cc2-c2cc(/C(C)=N/OC(=O)C(C)(C)N3CCCCC3)ccc21.CNC1c2ccc(C(=O)c3ccccc3C)cc2-c2cc(/C(C)=N/OC(C)=O)ccc21.

What is the InChIKey of [(Z)-benzo[e][1]benzofuran-1-ylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(E)-[6-(methylamino)-9-(2-methylbenzoyl)-3-oxo-6H-indeno[2,1-g][1]benzofuran-2-ylidene]amino] acetate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate?

The InChIKey is HLVPEOTUVUWIQD-ZSNRSQPBSA-N. The full InChI is InChI=1S/C33H37N3O3.C27H27NO3S.C26H20N2O5.C26H24N2O3.C14H11NO3/c1-21-11-7-8-12-25(21)31(37)24-14-16-27-29(20-24)28-19-23(13-15-26(28)30(27)34-5)22(2)35-39-32(38)33(3,4)36-17-9-6-10-18-36;1-2-3-4-11-16-25(28-31-27(30)22-12-7-5-8-13-22)26(29)21-17-19-24(20-18-21)32-23-14-9-6-10-15-23;1-13-6-4-5-7-16(13)23(30)15-8-9-17-20(12-15)21-18(22(17)27-3)10-11-19-24(31)26(32-25(19)21)28-33-14(2)29;1-15-7-5-6-8-20(15)26(30)19-10-12-22-24(14-19)23-13-18(16(2)28-31-17(3)29)9-11-21(23)25(22)27-4;1-9(16)18-15-12-8-17-13-7-6-10-4-2-3-5-11(10)14(12)13/h7-8,11-16,19-20,30,34H,6,9-10,17-18H2,1-5H3;5-10,12-15,17-20H,2-4,11,16H2,1H3;4-12,22,27H,1-3H3;5-14,25,27H,1-4H3;2-7H,8H2,1H3/b35-22+;28-25-;28-26+;28-16+;15-12+.

What are the key properties of [(Z)-benzo[e][1]benzofuran-1-ylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(E)-[6-(methylamino)-9-(2-methylbenzoyl)-3-oxo-6H-indeno[2,1-g][1]benzofuran-2-ylidene]amino] acetate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate?

[(Z)-benzo[e][1]benzofuran-1-ylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(E)-[6-(methylamino)-9-(2-methylbenzoyl)-3-oxo-6H-indeno[2,1-g][1]benzofuran-2-ylidene]amino] acetate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate has a molecular weight of 2063.45 g/mol, XLogP of 24.52, 28 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-benzo[e][1]benzofuran-1-ylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] acetate;[(E)-1-[9-(methylamino)-6-(2-methylbenzoyl)-9H-fluoren-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(E)-[6-(methylamino)-9-(2-methylbenzoyl)-3-oxo-6H-indeno[2,1-g][1]benzofuran-2-ylidene]amino] acetate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate is sourced from PubChem (CID 172935920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).