1-bromo-9-hydroxynonan-2-one;9-hydroxy-1-[4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]nonan-2-one;4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenol

C80H113BrO8Si2 — CID 159219950

IUPAC1-bromo-9-hydroxynonan-2-one;9-hydroxy-1-[4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]nonan-2-one;4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenol
SMILESCC/C(=C(/c1ccc(O)cc1)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1)c1ccccc1.CC/C(=C(/c1ccc(OCC(=O)CCCCCCCO)cc1)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1)c1ccccc1.O=C(CBr)CCCCCCCO
InChIInChI=1S/C40H56O4Si.C31H40O2Si.C9H17BrO2/c1-8-39(33-17-13-12-14-18-33)40(35-22-26-38(27-23-35)44-45(30(2)3,31(4)5)32(6)7)34-20-24-37(25-21-34)43-29-36(42)19-15-10-9-11-16-28-41;1-8-30(25-12-10-9-11-13-25)31(26-14-18-28(32)19-15-26)27-16-20-29(21-17-27)33-34(22(2)3,23(4)5)24(6)7;10-8-9(12)6-4-2-1-3-5-7-11/h12-14,17-18,20-27,30-32,41H,8-11,15-16,19,28-29H2,1-7H3;9-24,32H,8H2,1-7H3;11H,1-8H2/b40-39+;31-30+;
InChIKeyKROCALKLPYEWFE-SMFNRFNTSA-N
MW1338.85 g/mol
LogP22.49
Rot. Bonds36

About 1-bromo-9-hydroxynonan-2-one;9-hydroxy-1-[4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]nonan-2-one;4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenol

1-bromo-9-hydroxynonan-2-one;9-hydroxy-1-[4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]nonan-2-one;4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenol (PubChem CID 159219950) has the molecular formula C80H113BrO8Si2 and a molecular weight of 1338.85 g/mol. Its IUPAC name is 1-bromo-9-hydroxynonan-2-one;9-hydroxy-1-[4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]nonan-2-one;4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenol.

Molecular Properties

Compound Name1-bromo-9-hydroxynonan-2-one;9-hydroxy-1-[4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]nonan-2-one;4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenol
PubChem CID159219950
Molecular FormulaC80H113BrO8Si2
Molecular Weight1338.85 g/mol
Exact Mass1336.72
IUPAC Name1-bromo-9-hydroxynonan-2-one;9-hydroxy-1-[4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]nonan-2-one;4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenol
SMILESCC/C(=C(/c1ccc(O)cc1)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1)c1ccccc1.CC/C(=C(/c1ccc(OCC(=O)CCCCCCCO)cc1)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1)c1ccccc1.O=C(CBr)CCCCCCCO
InChIInChI=1S/C40H56O4Si.C31H40O2Si.C9H17BrO2/c1-8-39(33-17-13-12-14-18-33)40(35-22-26-38(27-23-35)44-45(30(2)3,31(4)5)32(6)7)34-20-24-37(25-21-34)43-29-36(42)19-15-10-9-11-16-28-41;1-8-30(25-12-10-9-11-13-25)31(26-14-18-28(32)19-15-26)27-16-20-29(21-17-27)33-34(22(2)3,23(4)5)24(6)7;10-8-9(12)6-4-2-1-3-5-7-11/h12-14,17-18,20-27,30-32,41H,8-11,15-16,19,28-29H2,1-7H3;9-24,32H,8H2,1-7H3;11H,1-8H2/b40-39+;31-30+;
InChIKeyKROCALKLPYEWFE-SMFNRFNTSA-N
XLogP22.49
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001338.85
LogP ≤ 522.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 1-bromo-9-hydroxynonan-2-one;9-hydroxy-1-[4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]nonan-2-one;4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenol with MolForge

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Related Compounds

2-[4-[1,1-bis(4-hydroxyphenyl)but-1-en-2-yl]phenoxy]acetic acid
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4-[2-[4-(4-hydroxybutoxy)phenyl]-1-(4-hydroxyphenyl)but-1-enyl]phenol
CID 16743767
2-(2-hydroxyethoxy)-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide
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4-[(Z)-1-[4-[6-(dimethylamino)hexoxy]phenyl]-2-phenylbut-1-enyl]phenol
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1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene
CID 67653107
ethane;N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylpropanamide
CID 143870405
4-[(Z)-1-[4-(2,2-dimethoxyethoxy)phenyl]-2-phenylbut-1-enyl]phenol;ethane
CID 143870397
acetic acid;4-(1,2-diphenylbut-1-enyl)phenol
CID 71332420
4-[(Z)-1-[4-(2-chloroethoxy)phenyl]-2-phenylbut-1-enyl]phenol
CID 6372844
4-[(Z)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 67847155
6-(4,4,5,5,5-pentafluoropentylsulfanyl)-N-[2-[4-[2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]ethyl]hexan-1-amine
CID 123891268
butyl N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate
CID 143870398

Frequently Asked Questions

What is the IUPAC name of 1-bromo-9-hydroxynonan-2-one;9-hydroxy-1-[4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]nonan-2-one;4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenol?
The IUPAC name of 1-bromo-9-hydroxynonan-2-one;9-hydroxy-1-[4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]nonan-2-one;4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenol (CID 159219950) is 1-bromo-9-hydroxynonan-2-one;9-hydroxy-1-[4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]nonan-2-one;4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenol.
What is the SMILES notation for 1-bromo-9-hydroxynonan-2-one;9-hydroxy-1-[4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]nonan-2-one;4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenol?
The canonical SMILES for 1-bromo-9-hydroxynonan-2-one;9-hydroxy-1-[4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]nonan-2-one;4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenol is CC/C(=C(/c1ccc(O)cc1)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1)c1ccccc1.CC/C(=C(/c1ccc(OCC(=O)CCCCCCCO)cc1)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1)c1ccccc1.O=C(CBr)CCCCCCCO.
What is the InChIKey of 1-bromo-9-hydroxynonan-2-one;9-hydroxy-1-[4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]nonan-2-one;4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenol?
The InChIKey is KROCALKLPYEWFE-SMFNRFNTSA-N. The full InChI is InChI=1S/C40H56O4Si.C31H40O2Si.C9H17BrO2/c1-8-39(33-17-13-12-14-18-33)40(35-22-26-38(27-23-35)44-45(30(2)3,31(4)5)32(6)7)34-20-24-37(25-21-34)43-29-36(42)19-15-10-9-11-16-28-41;1-8-30(25-12-10-9-11-13-25)31(26-14-18-28(32)19-15-26)27-16-20-29(21-17-27)33-34(22(2)3,23(4)5)24(6)7;10-8-9(12)6-4-2-1-3-5-7-11/h12-14,17-18,20-27,30-32,41H,8-11,15-16,19,28-29H2,1-7H3;9-24,32H,8H2,1-7H3;11H,1-8H2/b40-39+;31-30+;.
What are the key properties of 1-bromo-9-hydroxynonan-2-one;9-hydroxy-1-[4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]nonan-2-one;4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenol?
1-bromo-9-hydroxynonan-2-one;9-hydroxy-1-[4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]nonan-2-one;4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenol has a molecular weight of 1338.85 g/mol, XLogP of 22.49, 36 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-9-hydroxynonan-2-one;9-hydroxy-1-[4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]nonan-2-one;4-[(E)-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenol is sourced from PubChem (CID 159219950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).