tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;iodobenzene

C150H175BCl2IN11O16 — CID 163640616

About tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;iodobenzene

tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;iodobenzene (PubChem CID 163640616) has the molecular formula C150H175BCl2IN11O16 and a molecular weight of 2596.73 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;iodobenzene.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;iodobenzene
• PubChem CID: 163640616
• Molecular Formula: C150H175BCl2IN11O16
• Molecular Weight: 2596.73 g/mol
• Exact Mass: 2594.17
• IUPAC Name: tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;iodobenzene
• SMILES: CC/C(=C(\C1=C(Cl)c2ccccc2C1)c1ccc(OCCCC/C=C/C(=O)N(C)C)nc1)c1ccccc1.CC/C(=C(\C1=C(Cl)c2ccccc2C1)c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1ccccc1.CC/C(=C(\C1=Cc2ccccc2C1)c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1ccccc1.CC/C(B1OC(C)(C)C(C)(C)O1)=C(\C1=Cc2ccccc2C1)c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1.Ic1ccccc1
• InChI: InChI=1S/C37H50BN3O6.C37H42ClN3O4.C37H43N3O4.C33H35ClN2O2.C6H5I/c1-11-30(38-46-36(5,6)37(7,8)47-38)33(29-23-26-15-12-13-16-27(26)24-29)28-18-19-31(39-25-28)44-22-21-41(34(43)45-35(2,3)4)20-14-17-32(42)40(9)10;1-7-29(26-14-9-8-10-15-26)34(31-24-27-16-11-12-17-30(27)35(31)38)28-19-20-32(39-25-28)44-23-22-41(36(43)45-37(2,3)4)21-13-18-33(42)40(5)6;1-7-32(27-14-9-8-10-15-27)35(31-24-28-16-11-12-17-29(28)25-31)30-19-20-33(38-26-30)43-23-22-40(36(42)44-37(2,3)4)21-13-18-34(41)39(5)6;1-4-27(24-14-8-7-9-15-24)32(29-22-25-16-11-12-17-28(25)33(29)34)26-19-20-30(35-23-26)38-21-13-6-5-10-18-31(37)36(2)3;7-6-4-2-1-3-5-6/h12-19,23,25H,11,20-22,24H2,1-10H3;8-20,25H,7,21-24H2,1-6H3;8-20,24,26H,7,21-23,25H2,1-6H3;7-12,14-20,23H,4-6,13,21-22H2,1-3H3;1-5H/b17-14+,33-30+;18-13+,34-29+;18-13+,35-32+;18-10+,32-27+
• InChIKey: IDYHGQGOBDVDMH-KRJKPUDXSA-N
• XLogP: 32.04
• TPSA: 276.80 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 44
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2596.73
LogP ≤ 5	32.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;iodobenzene?

The IUPAC name of tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;iodobenzene (CID 163640616) is tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;iodobenzene.

What is the SMILES notation for tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;iodobenzene?

The canonical SMILES for tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;iodobenzene is CC/C(=C(\C1=C(Cl)c2ccccc2C1)c1ccc(OCCCC/C=C/C(=O)N(C)C)nc1)c1ccccc1.CC/C(=C(\C1=C(Cl)c2ccccc2C1)c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1ccccc1.CC/C(=C(\C1=Cc2ccccc2C1)c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1ccccc1.CC/C(B1OC(C)(C)C(C)(C)O1)=C(\C1=Cc2ccccc2C1)c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1.Ic1ccccc1.

What is the InChIKey of tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;iodobenzene?

The InChIKey is IDYHGQGOBDVDMH-KRJKPUDXSA-N. The full InChI is InChI=1S/C37H50BN3O6.C37H42ClN3O4.C37H43N3O4.C33H35ClN2O2.C6H5I/c1-11-30(38-46-36(5,6)37(7,8)47-38)33(29-23-26-15-12-13-16-27(26)24-29)28-18-19-31(39-25-28)44-22-21-41(34(43)45-35(2,3)4)20-14-17-32(42)40(9)10;1-7-29(26-14-9-8-10-15-26)34(31-24-27-16-11-12-17-30(27)35(31)38)28-19-20-32(39-25-28)44-23-22-41(36(43)45-37(2,3)4)21-13-18-33(42)40(5)6;1-7-32(27-14-9-8-10-15-27)35(31-24-28-16-11-12-17-29(28)25-31)30-19-20-33(38-26-30)43-23-22-40(36(42)44-37(2,3)4)21-13-18-34(41)39(5)6;1-4-27(24-14-8-7-9-15-24)32(29-22-25-16-11-12-17-28(25)33(29)34)26-19-20-30(35-23-26)38-21-13-6-5-10-18-31(37)36(2)3;7-6-4-2-1-3-5-6/h12-19,23,25H,11,20-22,24H2,1-10H3;8-20,25H,7,21-24H2,1-6H3;8-20,24,26H,7,21-23,25H2,1-6H3;7-12,14-20,23H,4-6,13,21-22H2,1-3H3;1-5H/b17-14+,33-30+;18-13+,34-29+;18-13+,35-32+;18-10+,32-27+;.

What are the key properties of tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;iodobenzene?

tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;iodobenzene has a molecular weight of 2596.73 g/mol, XLogP of 32.04, 44 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;iodobenzene is sourced from PubChem (CID 163640616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).