[(3R,4E,6E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-chlorohepta-4,6-dien-3-yl]oxy-tert-butyl-dimethylsilane

C34H43ClO4Si — CID 169074623

IUPAC[(3R,4E,6E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-chlorohepta-4,6-dien-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCOc1ccc(C(OCC[C@H](/C=C/C=C/Cl)O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H43ClO4Si/c1-33(2,3)40(6,7)39-32(15-11-12-25-35)24-26-38-34(27-13-9-8-10-14-27,28-16-20-30(36-4)21-17-28)29-18-22-31(37-5)23-19-29/h8-23,25,32H,24,26H2,1-7H3/b15-11+,25-12+/t32-/m0/s1
InChIKeyZHVYVHUXJSSTGY-GQOSQZDOSA-N
MW579.25 g/mol
LogP9.10
Rot. Bonds13

About [(3R,4E,6E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-chlorohepta-4,6-dien-3-yl]oxy-tert-butyl-dimethylsilane

[(3R,4E,6E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-chlorohepta-4,6-dien-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 169074623) has the molecular formula C34H43ClO4Si and a molecular weight of 579.25 g/mol. Its IUPAC name is [(3R,4E,6E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-chlorohepta-4,6-dien-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3R,4E,6E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-chlorohepta-4,6-dien-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID169074623
Molecular FormulaC34H43ClO4Si
Molecular Weight579.25 g/mol
Exact Mass578.26
IUPAC Name[(3R,4E,6E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-chlorohepta-4,6-dien-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCOc1ccc(C(OCC[C@H](/C=C/C=C/Cl)O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H43ClO4Si/c1-33(2,3)40(6,7)39-32(15-11-12-25-35)24-26-38-34(27-13-9-8-10-14-27,28-16-20-30(36-4)21-17-28)29-18-22-31(37-5)23-19-29/h8-23,25,32H,24,26H2,1-7H3/b15-11+,25-12+/t32-/m0/s1
InChIKeyZHVYVHUXJSSTGY-GQOSQZDOSA-N
XLogP9.10
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.25
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(3S,4E,6Z,8E,10S,12Z)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-10-[tert-butyl(dimethyl)silyl]oxypentadeca-4,6,8,12-tetraen-3-yl]oxy-tert-butyl-dimethylsilane
CID 175900493
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 22022612
(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 58798149
(E,5S)-7-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-3-ol
CID 102018787
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688
3-[[10-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]decoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 170904788
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl methanesulfonate
CID 151825288
tert-butyl-dimethyl-(6-trityloxyhexoxy)silane
CID 16753413
1-[bis(4-methoxyphenyl)-phenylmethoxy]nonan-3-ol
CID 143649283
1-methoxy-4-[(4-methoxyphenyl)-[(2S)-2-methylbutoxy]-phenylmethyl]benzene
CID 166649952
[(E)-10-[bis(4-methoxyphenyl)-phenylmethoxy]dec-4-enoxy]-tert-butyl-diphenylsilane
CID 59381468
(3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxyoxolane-2,4-diol
CID 69329004

Frequently Asked Questions

What is the IUPAC name of [(3R,4E,6E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-chlorohepta-4,6-dien-3-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3R,4E,6E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-chlorohepta-4,6-dien-3-yl]oxy-tert-butyl-dimethylsilane (CID 169074623) is [(3R,4E,6E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-chlorohepta-4,6-dien-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3R,4E,6E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-chlorohepta-4,6-dien-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3R,4E,6E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-chlorohepta-4,6-dien-3-yl]oxy-tert-butyl-dimethylsilane is COc1ccc(C(OCC[C@H](/C=C/C=C/Cl)O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(3R,4E,6E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-chlorohepta-4,6-dien-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is ZHVYVHUXJSSTGY-GQOSQZDOSA-N. The full InChI is InChI=1S/C34H43ClO4Si/c1-33(2,3)40(6,7)39-32(15-11-12-25-35)24-26-38-34(27-13-9-8-10-14-27,28-16-20-30(36-4)21-17-28)29-18-22-31(37-5)23-19-29/h8-23,25,32H,24,26H2,1-7H3/b15-11+,25-12+/t32-/m0/s1.
What are the key properties of [(3R,4E,6E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-chlorohepta-4,6-dien-3-yl]oxy-tert-butyl-dimethylsilane?
[(3R,4E,6E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-chlorohepta-4,6-dien-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 579.25 g/mol, XLogP of 9.10, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4E,6E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-chlorohepta-4,6-dien-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 169074623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).