1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene;1-(4-bromophenyl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]ethanol;tert-butyl N-[2-(4-bromocyclohexa-1,5-dien-1-yl)ethyl]-N-methylcarbamate;(3E)-hexa-1,3,5-trien-3-ol

C50H71Br3N2O7 — CID 160871084

About 1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene;1-(4-bromophenyl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]ethanol;tert-butyl N-[2-(4-bromocyclohexa-1,5-dien-1-yl)ethyl]-N-methylcarbamate;(3E)-hexa-1,3,5-trien-3-ol

1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene;1-(4-bromophenyl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]ethanol;tert-butyl N-[2-(4-bromocyclohexa-1,5-dien-1-yl)ethyl]-N-methylcarbamate;(3E)-hexa-1,3,5-trien-3-ol (PubChem CID 160871084) has the molecular formula C50H71Br3N2O7 and a molecular weight of 1051.84 g/mol. Its IUPAC name is 1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene;1-(4-bromophenyl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]ethanol;tert-butyl N-[2-(4-bromocyclohexa-1,5-dien-1-yl)ethyl]-N-methylcarbamate;(3E)-hexa-1,3,5-trien-3-ol.

Molecular Properties

• Compound Name: 1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene;1-(4-bromophenyl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]ethanol;tert-butyl N-[2-(4-bromocyclohexa-1,5-dien-1-yl)ethyl]-N-methylcarbamate;(3E)-hexa-1,3,5-trien-3-ol
• PubChem CID: 160871084
• Molecular Formula: C50H71Br3N2O7
• Molecular Weight: 1051.84 g/mol
• Exact Mass: 1048.28
• IUPAC Name: 1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene;1-(4-bromophenyl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]ethanol;tert-butyl N-[2-(4-bromocyclohexa-1,5-dien-1-yl)ethyl]-N-methylcarbamate;(3E)-hexa-1,3,5-trien-3-ol
• SMILES: C=C/C=C(/O)C=C.C=C/C=C(\C=C)OC(CCC)c1ccc(Br)cc1.CN(CC(O)c1ccc(Br)cc1)C(O)OC(C)(C)C.CN(CCC1=CCC(Br)C=C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H19BrO.C14H22BrNO3.C14H22BrNO2.C6H8O/c1-4-7-15(6-3)18-16(8-5-2)13-9-11-14(17)12-10-13;1-14(2,3)19-13(18)16(4)9-12(17)10-5-7-11(15)8-6-10;1-14(2,3)18-13(17)16(4)10-9-11-5-7-12(15)8-6-11;1-3-5-6(7)4-2/h4,6-7,9-12,16H,1,3,5,8H2,2H3;5-8,12-13,17-18H,9H2,1-4H3;5-7,12H,8-10H2,1-4H3;3-5,7H,1-2H2/b15-7+;;;6-5+
• InChIKey: SLTNEPHSBTVANL-OLIAYZQKSA-N
• XLogP: 13.76
• TPSA: 111.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.84
LogP ≤ 5	13.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene;1-(4-bromophenyl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]ethanol;tert-butyl N-[2-(4-bromocyclohexa-1,5-dien-1-yl)ethyl]-N-methylcarbamate;(3E)-hexa-1,3,5-trien-3-ol?

The IUPAC name of 1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene;1-(4-bromophenyl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]ethanol;tert-butyl N-[2-(4-bromocyclohexa-1,5-dien-1-yl)ethyl]-N-methylcarbamate;(3E)-hexa-1,3,5-trien-3-ol (CID 160871084) is 1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene;1-(4-bromophenyl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]ethanol;tert-butyl N-[2-(4-bromocyclohexa-1,5-dien-1-yl)ethyl]-N-methylcarbamate;(3E)-hexa-1,3,5-trien-3-ol.

What is the SMILES notation for 1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene;1-(4-bromophenyl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]ethanol;tert-butyl N-[2-(4-bromocyclohexa-1,5-dien-1-yl)ethyl]-N-methylcarbamate;(3E)-hexa-1,3,5-trien-3-ol?

The canonical SMILES for 1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene;1-(4-bromophenyl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]ethanol;tert-butyl N-[2-(4-bromocyclohexa-1,5-dien-1-yl)ethyl]-N-methylcarbamate;(3E)-hexa-1,3,5-trien-3-ol is C=C/C=C(/O)C=C.C=C/C=C(\C=C)OC(CCC)c1ccc(Br)cc1.CN(CC(O)c1ccc(Br)cc1)C(O)OC(C)(C)C.CN(CCC1=CCC(Br)C=C1)C(=O)OC(C)(C)C.

What is the InChIKey of 1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene;1-(4-bromophenyl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]ethanol;tert-butyl N-[2-(4-bromocyclohexa-1,5-dien-1-yl)ethyl]-N-methylcarbamate;(3E)-hexa-1,3,5-trien-3-ol?

The InChIKey is SLTNEPHSBTVANL-OLIAYZQKSA-N. The full InChI is InChI=1S/C16H19BrO.C14H22BrNO3.C14H22BrNO2.C6H8O/c1-4-7-15(6-3)18-16(8-5-2)13-9-11-14(17)12-10-13;1-14(2,3)19-13(18)16(4)9-12(17)10-5-7-11(15)8-6-10;1-14(2,3)18-13(17)16(4)10-9-11-5-7-12(15)8-6-11;1-3-5-6(7)4-2/h4,6-7,9-12,16H,1,3,5,8H2,2H3;5-8,12-13,17-18H,9H2,1-4H3;5-7,12H,8-10H2,1-4H3;3-5,7H,1-2H2/b15-7+;;;6-5+.

What are the key properties of 1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene;1-(4-bromophenyl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]ethanol;tert-butyl N-[2-(4-bromocyclohexa-1,5-dien-1-yl)ethyl]-N-methylcarbamate;(3E)-hexa-1,3,5-trien-3-ol?

1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene;1-(4-bromophenyl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]ethanol;tert-butyl N-[2-(4-bromocyclohexa-1,5-dien-1-yl)ethyl]-N-methylcarbamate;(3E)-hexa-1,3,5-trien-3-ol has a molecular weight of 1051.84 g/mol, XLogP of 13.76, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene;1-(4-bromophenyl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]ethanol;tert-butyl N-[2-(4-bromocyclohexa-1,5-dien-1-yl)ethyl]-N-methylcarbamate;(3E)-hexa-1,3,5-trien-3-ol is sourced from PubChem (CID 160871084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).