[(Z)-benzo[e][1]benzofuran-1-ylideneamino] acetate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[4-[4-[hydroxy(phenyl)methyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-1-[1-ethyl-5-[(2Z,3Z)-2-ethylidenehexa-3,5-dienoyl]-1-benzazonin-9-yl]ethylideneamino] acetate;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate

C134H135BrN8O16S3 — CID 172936845

About [(Z)-benzo[e][1]benzofuran-1-ylideneamino] acetate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[4-[4-[hydroxy(phenyl)methyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-1-[1-ethyl-5-[(2Z,3Z)-2-ethylidenehexa-3,5-dienoyl]-1-benzazonin-9-yl]ethylideneamino] acetate;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate

[(Z)-benzo[e][1]benzofuran-1-ylideneamino] acetate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[4-[4-[hydroxy(phenyl)methyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-1-[1-ethyl-5-[(2Z,3Z)-2-ethylidenehexa-3,5-dienoyl]-1-benzazonin-9-yl]ethylideneamino] acetate;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate (PubChem CID 172936845) has the molecular formula C134H135BrN8O16S3 and a molecular weight of 2289.70 g/mol. Its IUPAC name is [(Z)-benzo[e][1]benzofuran-1-ylideneamino] acetate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[4-[4-[hydroxy(phenyl)methyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-1-[1-ethyl-5-[(2Z,3Z)-2-ethylidenehexa-3,5-dienoyl]-1-benzazonin-9-yl]ethylideneamino] acetate;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate.

Molecular Properties

• Compound Name: [(Z)-benzo[e][1]benzofuran-1-ylideneamino] acetate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[4-[4-[hydroxy(phenyl)methyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-1-[1-ethyl-5-[(2Z,3Z)-2-ethylidenehexa-3,5-dienoyl]-1-benzazonin-9-yl]ethylideneamino] acetate;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate
• PubChem CID: 172936845
• Molecular Formula: C134H135BrN8O16S3
• Molecular Weight: 2289.70 g/mol
• Exact Mass: 2286.83
• IUPAC Name: [(Z)-benzo[e][1]benzofuran-1-ylideneamino] acetate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[4-[4-[hydroxy(phenyl)methyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-1-[1-ethyl-5-[(2Z,3Z)-2-ethylidenehexa-3,5-dienoyl]-1-benzazonin-9-yl]ethylideneamino] acetate;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate
• SMILES: C=C/C=C\C(=C\C)C(=O)c1cccn(CC)c2ccc(/C(C)=N/OC(C)=O)cc2cc1.CC(=O)O/N=C1\COc2ccc3ccccc3c21.CC(C)(C)C(=O)O/N=C(\CCSc1ccc(Br)cc1)C(=O)c1ccc(Sc2ccc(C(O)c3ccccc3)cc2)cc1.CCCCCC/C(=N/OC(=O)c1ccccc1)C(=O)c1ccc(Sc2ccccc2)cc1.CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(C)=N/OC(=O)C(C)(C)N3CCCCC3)ccc21
• InChI: InChI=1S/C34H32BrNO4S2.C33H37N3O3.C27H27NO3S.C26H28N2O3.C14H11NO3/c1-34(2,3)33(39)40-36-30(21-22-41-27-19-13-26(35)14-20-27)32(38)25-11-17-29(18-12-25)42-28-15-9-24(10-16-28)31(37)23-7-5-4-6-8-23;1-6-36-29-16-14-24(23(3)34-39-32(38)33(4,5)35-18-10-7-11-19-35)20-27(29)28-21-25(15-17-30(28)36)31(37)26-13-9-8-12-22(26)2;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;1-6-9-11-21(7-2)26(30)22-12-10-17-28(8-3)25-16-15-23(18-24(25)14-13-22)19(4)27-31-20(5)29;1-9(16)18-15-12-8-17-13-7-6-10-4-2-3-5-11(10)14(12)13/h4-20,31,37H,21-22H2,1-3H3;8-9,12-17,20-21H,6-7,10-11,18-19H2,1-5H3;5-10,12-15,17-20H,2-4,11,16H2,1H3;6-7,9-18H,1,8H2,2-5H3;2-7H,8H2,1H3/b36-30+;34-23+;28-25-;11-9-,14-13-,17-10-,21-7-,22-12+,27-19+;15-12+
• InChIKey: GPOXIADNVVCWAV-JAVVMZHSSA-N
• XLogP: 31.53
• TPSA: 304.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 37
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2289.70
LogP ≤ 5	31.53
H-Bond Donors ≤ 5	1
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-benzo[e][1]benzofuran-1-ylideneamino] acetate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[4-[4-[hydroxy(phenyl)methyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-1-[1-ethyl-5-[(2Z,3Z)-2-ethylidenehexa-3,5-dienoyl]-1-benzazonin-9-yl]ethylideneamino] acetate;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate?

The IUPAC name of [(Z)-benzo[e][1]benzofuran-1-ylideneamino] acetate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[4-[4-[hydroxy(phenyl)methyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-1-[1-ethyl-5-[(2Z,3Z)-2-ethylidenehexa-3,5-dienoyl]-1-benzazonin-9-yl]ethylideneamino] acetate;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate (CID 172936845) is [(Z)-benzo[e][1]benzofuran-1-ylideneamino] acetate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[4-[4-[hydroxy(phenyl)methyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-1-[1-ethyl-5-[(2Z,3Z)-2-ethylidenehexa-3,5-dienoyl]-1-benzazonin-9-yl]ethylideneamino] acetate;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(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)-[4-(4-bromophenyl)sulfanyl-1-[4-[4-[hydroxy(phenyl)methyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-1-[1-ethyl-5-[(2Z,3Z)-2-ethylidenehexa-3,5-dienoyl]-1-benzazonin-9-yl]ethylideneamino] acetate;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate?

The canonical SMILES for [(Z)-benzo[e][1]benzofuran-1-ylideneamino] acetate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[4-[4-[hydroxy(phenyl)methyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-1-[1-ethyl-5-[(2Z,3Z)-2-ethylidenehexa-3,5-dienoyl]-1-benzazonin-9-yl]ethylideneamino] acetate;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate is C=C/C=C\C(=C\C)C(=O)c1cccn(CC)c2ccc(/C(C)=N/OC(C)=O)cc2cc1.CC(=O)O/N=C1\COc2ccc3ccccc3c21.CC(C)(C)C(=O)O/N=C(\CCSc1ccc(Br)cc1)C(=O)c1ccc(Sc2ccc(C(O)c3ccccc3)cc2)cc1.CCCCCC/C(=N/OC(=O)c1ccccc1)C(=O)c1ccc(Sc2ccccc2)cc1.CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(C)=N/OC(=O)C(C)(C)N3CCCCC3)ccc21.

What is the InChIKey of [(Z)-benzo[e][1]benzofuran-1-ylideneamino] acetate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[4-[4-[hydroxy(phenyl)methyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-1-[1-ethyl-5-[(2Z,3Z)-2-ethylidenehexa-3,5-dienoyl]-1-benzazonin-9-yl]ethylideneamino] acetate;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate?

The InChIKey is GPOXIADNVVCWAV-JAVVMZHSSA-N. The full InChI is InChI=1S/C34H32BrNO4S2.C33H37N3O3.C27H27NO3S.C26H28N2O3.C14H11NO3/c1-34(2,3)33(39)40-36-30(21-22-41-27-19-13-26(35)14-20-27)32(38)25-11-17-29(18-12-25)42-28-15-9-24(10-16-28)31(37)23-7-5-4-6-8-23;1-6-36-29-16-14-24(23(3)34-39-32(38)33(4,5)35-18-10-7-11-19-35)20-27(29)28-21-25(15-17-30(28)36)31(37)26-13-9-8-12-22(26)2;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;1-6-9-11-21(7-2)26(30)22-12-10-17-28(8-3)25-16-15-23(18-24(25)14-13-22)19(4)27-31-20(5)29;1-9(16)18-15-12-8-17-13-7-6-10-4-2-3-5-11(10)14(12)13/h4-20,31,37H,21-22H2,1-3H3;8-9,12-17,20-21H,6-7,10-11,18-19H2,1-5H3;5-10,12-15,17-20H,2-4,11,16H2,1H3;6-7,9-18H,1,8H2,2-5H3;2-7H,8H2,1H3/b36-30+;34-23+;28-25-;11-9-,14-13-,17-10-,21-7-,22-12+,27-19+;15-12+.

What are the key properties of [(Z)-benzo[e][1]benzofuran-1-ylideneamino] acetate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[4-[4-[hydroxy(phenyl)methyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-1-[1-ethyl-5-[(2Z,3Z)-2-ethylidenehexa-3,5-dienoyl]-1-benzazonin-9-yl]ethylideneamino] acetate;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate?

[(Z)-benzo[e][1]benzofuran-1-ylideneamino] acetate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[4-[4-[hydroxy(phenyl)methyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-1-[1-ethyl-5-[(2Z,3Z)-2-ethylidenehexa-3,5-dienoyl]-1-benzazonin-9-yl]ethylideneamino] acetate;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate has a molecular weight of 2289.70 g/mol, XLogP of 31.53, 37 rotatable bonds, 1 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)-[4-(4-bromophenyl)sulfanyl-1-[4-[4-[hydroxy(phenyl)methyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-1-[1-ethyl-5-[(2Z,3Z)-2-ethylidenehexa-3,5-dienoyl]-1-benzazonin-9-yl]ethylideneamino] acetate;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2-methyl-2-piperidin-1-ylpropanoate;[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate is sourced from PubChem (CID 172936845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).