[(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzoate;[(Z)-benzo[e][1]benzofuran-1-ylideneamino] 2,2-dimethylpropanoate;[(Z)-(7-bromobenzo[e][1]benzofuran-1-ylidene)amino] acetate;[(E)-1-(4-methylphenyl)ethylideneamino] acetate;[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate

C88H80BrN5O14S — CID 172931241

About [(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzoate;[(Z)-benzo[e][1]benzofuran-1-ylideneamino] 2,2-dimethylpropanoate;[(Z)-(7-bromobenzo[e][1]benzofuran-1-ylidene)amino] acetate;[(E)-1-(4-methylphenyl)ethylideneamino] acetate;[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate

[(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzoate;[(Z)-benzo[e][1]benzofuran-1-ylideneamino] 2,2-dimethylpropanoate;[(Z)-(7-bromobenzo[e][1]benzofuran-1-ylidene)amino] acetate;[(E)-1-(4-methylphenyl)ethylideneamino] acetate;[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate (PubChem CID 172931241) has the molecular formula C88H80BrN5O14S and a molecular weight of 1543.60 g/mol. Its IUPAC name is [(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzoate;[(Z)-benzo[e][1]benzofuran-1-ylideneamino] 2,2-dimethylpropanoate;[(Z)-(7-bromobenzo[e][1]benzofuran-1-ylidene)amino] acetate;[(E)-1-(4-methylphenyl)ethylideneamino] acetate;[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate.

Molecular Properties

• Compound Name: [(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzoate;[(Z)-benzo[e][1]benzofuran-1-ylideneamino] 2,2-dimethylpropanoate;[(Z)-(7-bromobenzo[e][1]benzofuran-1-ylidene)amino] acetate;[(E)-1-(4-methylphenyl)ethylideneamino] acetate;[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate
• PubChem CID: 172931241
• Molecular Formula: C88H80BrN5O14S
• Molecular Weight: 1543.60 g/mol
• Exact Mass: 1541.46
• IUPAC Name: [(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzoate;[(Z)-benzo[e][1]benzofuran-1-ylideneamino] 2,2-dimethylpropanoate;[(Z)-(7-bromobenzo[e][1]benzofuran-1-ylidene)amino] acetate;[(E)-1-(4-methylphenyl)ethylideneamino] acetate;[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate
• SMILES: CC(=O)O/N=C(\C)c1ccc(C)cc1.CC(=O)O/N=C1\COc2ccc3cc(Br)ccc3c21.CC(C)(C)C(=O)O/N=C1\COc2ccc3ccccc3c21.CCCCCC/C(=N\OC(=O)c1ccccc1)C(=O)c1ccc(Sc2ccccc2)cc1.O=C(O/N=C1\COc2ccc3ccccc3c21)c1ccccc1
• InChI: InChI=1S/C27H27NO3S.C19H13NO3.C17H17NO3.C14H10BrNO3.C11H13NO2/c1-2-3-4-11-16-25(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;21-19(14-7-2-1-3-8-14)23-20-16-12-22-17-11-10-13-6-4-5-9-15(13)18(16)17;1-17(2,3)16(19)21-18-13-10-20-14-9-8-11-6-4-5-7-12(11)15(13)14;1-8(17)19-16-12-7-18-13-5-2-9-6-10(15)3-4-11(9)14(12)13;1-8-4-6-11(7-5-8)9(2)12-14-10(3)13/h5-10,12-15,17-20H,2-4,11,16H2,1H3;1-11H,12H2;4-9H,10H2,1-3H3;2-6H,7H2,1H3;4-7H,1-3H3/b28-25+;20-16+;18-13+;16-12+;12-9+
• InChIKey: QQKJFQVMESSWNV-WOEOTJLQSA-N
• XLogP: 20.07
• TPSA: 238.06 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1543.60
LogP ≤ 5	20.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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] benzoate;[(Z)-benzo[e][1]benzofuran-1-ylideneamino] 2,2-dimethylpropanoate;[(Z)-(7-bromobenzo[e][1]benzofuran-1-ylidene)amino] acetate;[(E)-1-(4-methylphenyl)ethylideneamino] acetate;[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate?

The IUPAC name of [(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzoate;[(Z)-benzo[e][1]benzofuran-1-ylideneamino] 2,2-dimethylpropanoate;[(Z)-(7-bromobenzo[e][1]benzofuran-1-ylidene)amino] acetate;[(E)-1-(4-methylphenyl)ethylideneamino] acetate;[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate (CID 172931241) is [(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzoate;[(Z)-benzo[e][1]benzofuran-1-ylideneamino] 2,2-dimethylpropanoate;[(Z)-(7-bromobenzo[e][1]benzofuran-1-ylidene)amino] acetate;[(E)-1-(4-methylphenyl)ethylideneamino] acetate;[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate.

What is the SMILES notation for [(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzoate;[(Z)-benzo[e][1]benzofuran-1-ylideneamino] 2,2-dimethylpropanoate;[(Z)-(7-bromobenzo[e][1]benzofuran-1-ylidene)amino] acetate;[(E)-1-(4-methylphenyl)ethylideneamino] acetate;[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate?

The canonical SMILES for [(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzoate;[(Z)-benzo[e][1]benzofuran-1-ylideneamino] 2,2-dimethylpropanoate;[(Z)-(7-bromobenzo[e][1]benzofuran-1-ylidene)amino] acetate;[(E)-1-(4-methylphenyl)ethylideneamino] acetate;[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate is CC(=O)O/N=C(\C)c1ccc(C)cc1.CC(=O)O/N=C1\COc2ccc3cc(Br)ccc3c21.CC(C)(C)C(=O)O/N=C1\COc2ccc3ccccc3c21.CCCCCC/C(=N\OC(=O)c1ccccc1)C(=O)c1ccc(Sc2ccccc2)cc1.O=C(O/N=C1\COc2ccc3ccccc3c21)c1ccccc1.

What is the InChIKey of [(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzoate;[(Z)-benzo[e][1]benzofuran-1-ylideneamino] 2,2-dimethylpropanoate;[(Z)-(7-bromobenzo[e][1]benzofuran-1-ylidene)amino] acetate;[(E)-1-(4-methylphenyl)ethylideneamino] acetate;[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate?

The InChIKey is QQKJFQVMESSWNV-WOEOTJLQSA-N. The full InChI is InChI=1S/C27H27NO3S.C19H13NO3.C17H17NO3.C14H10BrNO3.C11H13NO2/c1-2-3-4-11-16-25(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;21-19(14-7-2-1-3-8-14)23-20-16-12-22-17-11-10-13-6-4-5-9-15(13)18(16)17;1-17(2,3)16(19)21-18-13-10-20-14-9-8-11-6-4-5-7-12(11)15(13)14;1-8(17)19-16-12-7-18-13-5-2-9-6-10(15)3-4-11(9)14(12)13;1-8-4-6-11(7-5-8)9(2)12-14-10(3)13/h5-10,12-15,17-20H,2-4,11,16H2,1H3;1-11H,12H2;4-9H,10H2,1-3H3;2-6H,7H2,1H3;4-7H,1-3H3/b28-25+;20-16+;18-13+;16-12+;12-9+.

What are the key properties of [(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzoate;[(Z)-benzo[e][1]benzofuran-1-ylideneamino] 2,2-dimethylpropanoate;[(Z)-(7-bromobenzo[e][1]benzofuran-1-ylidene)amino] acetate;[(E)-1-(4-methylphenyl)ethylideneamino] acetate;[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate?

[(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzoate;[(Z)-benzo[e][1]benzofuran-1-ylideneamino] 2,2-dimethylpropanoate;[(Z)-(7-bromobenzo[e][1]benzofuran-1-ylidene)amino] acetate;[(E)-1-(4-methylphenyl)ethylideneamino] acetate;[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate has a molecular weight of 1543.60 g/mol, XLogP of 20.07, 17 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzoate;[(Z)-benzo[e][1]benzofuran-1-ylideneamino] 2,2-dimethylpropanoate;[(Z)-(7-bromobenzo[e][1]benzofuran-1-ylidene)amino] acetate;[(E)-1-(4-methylphenyl)ethylideneamino] acetate;[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate is sourced from PubChem (CID 172931241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).