methyl-[(E,3R,4S)-3-methyl-4-(2-nitrophenyl)-4-phenylmethoxybut-1-enyl]-diphenylsilane

C31H31NO3Si — CID 132576556

IUPACmethyl-[(E,3R,4S)-3-methyl-4-(2-nitrophenyl)-4-phenylmethoxybut-1-enyl]-diphenylsilane
SMILESC[C@H](/C=C/[Si](C)(c1ccccc1)c1ccccc1)[C@H](OCc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C31H31NO3Si/c1-25(22-23-36(2,27-16-8-4-9-17-27)28-18-10-5-11-19-28)31(35-24-26-14-6-3-7-15-26)29-20-12-13-21-30(29)32(33)34/h3-23,25,31H,24H2,1-2H3/b23-22+/t25-,31+/m1/s1
InChIKeyQWNYKUYAZWQQDT-NALUKKQNSA-N
MW493.68 g/mol
LogP6.48
Rot. Bonds10

About methyl-[(E,3R,4S)-3-methyl-4-(2-nitrophenyl)-4-phenylmethoxybut-1-enyl]-diphenylsilane

methyl-[(E,3R,4S)-3-methyl-4-(2-nitrophenyl)-4-phenylmethoxybut-1-enyl]-diphenylsilane (PubChem CID 132576556) has the molecular formula C31H31NO3Si and a molecular weight of 493.68 g/mol. Its IUPAC name is methyl-[(E,3R,4S)-3-methyl-4-(2-nitrophenyl)-4-phenylmethoxybut-1-enyl]-diphenylsilane.

Molecular Properties

Compound Namemethyl-[(E,3R,4S)-3-methyl-4-(2-nitrophenyl)-4-phenylmethoxybut-1-enyl]-diphenylsilane
PubChem CID132576556
Molecular FormulaC31H31NO3Si
Molecular Weight493.68 g/mol
Exact Mass493.21
IUPAC Namemethyl-[(E,3R,4S)-3-methyl-4-(2-nitrophenyl)-4-phenylmethoxybut-1-enyl]-diphenylsilane
SMILESC[C@H](/C=C/[Si](C)(c1ccccc1)c1ccccc1)[C@H](OCc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C31H31NO3Si/c1-25(22-23-36(2,27-16-8-4-9-17-27)28-18-10-5-11-19-28)31(35-24-26-14-6-3-7-15-26)29-20-12-13-21-30(29)32(33)34/h3-23,25,31H,24H2,1-2H3/b23-22+/t25-,31+/m1/s1
InChIKeyQWNYKUYAZWQQDT-NALUKKQNSA-N
XLogP6.48
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.68
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl-diphenyl-[(E,3R,4S)-3,5,5-trimethyl-4-phenylmethoxyhex-1-enyl]silane
CID 132576559
[(E,2S)-4-nitrobut-3-en-2-yl]oxymethylbenzene
CID 10910719
1-(1-methoxy-2-methylpropyl)-2-nitrobenzene
CID 173058022
methyl (E,2R,5S,6R)-2-acetyloxy-6-(2,5-dimethoxy-3-nitrophenyl)-5-methyl-6-phenylmethoxyhex-3-enoate
CID 10390739
(2-nitro-1-phenylmethoxybutoxy)methylbenzene
CID 134937850
(2R,3R)-2,3-dimethoxy-3-(2-nitrophenyl)propan-1-amine
CID 71764907
(3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481064
1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethanamine
CID 11483480
[nitro-(2-nitrophenyl)methyl] phenylmethanesulfonate
CID 174483383
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
3,5-dinitrobenzoic acid;(2R)-2-phenylmethoxypropan-1-ol
CID 71407886
2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid
CID 19067471

Frequently Asked Questions

What is the IUPAC name of methyl-[(E,3R,4S)-3-methyl-4-(2-nitrophenyl)-4-phenylmethoxybut-1-enyl]-diphenylsilane?
The IUPAC name of methyl-[(E,3R,4S)-3-methyl-4-(2-nitrophenyl)-4-phenylmethoxybut-1-enyl]-diphenylsilane (CID 132576556) is methyl-[(E,3R,4S)-3-methyl-4-(2-nitrophenyl)-4-phenylmethoxybut-1-enyl]-diphenylsilane.
What is the SMILES notation for methyl-[(E,3R,4S)-3-methyl-4-(2-nitrophenyl)-4-phenylmethoxybut-1-enyl]-diphenylsilane?
The canonical SMILES for methyl-[(E,3R,4S)-3-methyl-4-(2-nitrophenyl)-4-phenylmethoxybut-1-enyl]-diphenylsilane is C[C@H](/C=C/[Si](C)(c1ccccc1)c1ccccc1)[C@H](OCc1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl-[(E,3R,4S)-3-methyl-4-(2-nitrophenyl)-4-phenylmethoxybut-1-enyl]-diphenylsilane?
The InChIKey is QWNYKUYAZWQQDT-NALUKKQNSA-N. The full InChI is InChI=1S/C31H31NO3Si/c1-25(22-23-36(2,27-16-8-4-9-17-27)28-18-10-5-11-19-28)31(35-24-26-14-6-3-7-15-26)29-20-12-13-21-30(29)32(33)34/h3-23,25,31H,24H2,1-2H3/b23-22+/t25-,31+/m1/s1.
What are the key properties of methyl-[(E,3R,4S)-3-methyl-4-(2-nitrophenyl)-4-phenylmethoxybut-1-enyl]-diphenylsilane?
methyl-[(E,3R,4S)-3-methyl-4-(2-nitrophenyl)-4-phenylmethoxybut-1-enyl]-diphenylsilane has a molecular weight of 493.68 g/mol, XLogP of 6.48, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(E,3R,4S)-3-methyl-4-(2-nitrophenyl)-4-phenylmethoxybut-1-enyl]-diphenylsilane is sourced from PubChem (CID 132576556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).