[5-bromo-5-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]pent-1-ynyl]-trimethylsilane

C24H31BrO2Si — CID 140880656

IUPAC[5-bromo-5-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]pent-1-ynyl]-trimethylsilane
SMILESCOc1ccc(COCc2cc(C(Br)CCC#C[Si](C)(C)C)ccc2C)cc1
InChIInChI=1S/C24H31BrO2Si/c1-19-9-12-21(24(25)8-6-7-15-28(3,4)5)16-22(19)18-27-17-20-10-13-23(26-2)14-11-20/h9-14,16,24H,6,8,17-18H2,1-5H3
InChIKeyVHQJCYGFTCAQJM-UHFFFAOYSA-N
MW459.50 g/mol
LogP6.82
Rot. Bonds8

About [5-bromo-5-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]pent-1-ynyl]-trimethylsilane

[5-bromo-5-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]pent-1-ynyl]-trimethylsilane (PubChem CID 140880656) has the molecular formula C24H31BrO2Si and a molecular weight of 459.50 g/mol. Its IUPAC name is [5-bromo-5-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]pent-1-ynyl]-trimethylsilane.

Molecular Properties

Compound Name[5-bromo-5-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]pent-1-ynyl]-trimethylsilane
PubChem CID140880656
Molecular FormulaC24H31BrO2Si
Molecular Weight459.50 g/mol
Exact Mass458.13
IUPAC Name[5-bromo-5-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]pent-1-ynyl]-trimethylsilane
SMILESCOc1ccc(COCc2cc(C(Br)CCC#C[Si](C)(C)C)ccc2C)cc1
InChIInChI=1S/C24H31BrO2Si/c1-19-9-12-21(24(25)8-6-7-15-28(3,4)5)16-22(19)18-27-17-20-10-13-23(26-2)14-11-20/h9-14,16,24H,6,8,17-18H2,1-5H3
InChIKeyVHQJCYGFTCAQJM-UHFFFAOYSA-N
XLogP6.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-amino-2-methyl-4-(methylamino)phenyl]-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]methanol
CID 144867631
methyl 3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methyl-3-[5-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]propanoate
CID 163207849
(1S)-1-(4-methoxyphenyl)-4-trimethylsilylbut-3-yn-1-ol
CID 134861734
methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2,2-dimethylpropanoate
CID 155179029
4-[(4-methoxyphenyl)methoxymethyl]-3-methylbenzenecarboximidamide
CID 114483735
1-[1-bromo-3-(4-methoxyphenyl)propyl]-4-methoxy-2-methylbenzene
CID 63438363
5-bromo-4-[(4-methoxyphenyl)methoxymethyl]pyridine-2-carbonitrile
CID 163208906
benzyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methylpropanoate
CID 155179042
1-(1-bromoethoxymethyl)-4-methoxybenzene
CID 56989997
(3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol
CID 10894444
4-[2-bromo-4-(4-methoxyphenyl)butyl]-1,2-dimethylbenzene
CID 63544299
(4-methoxyphenyl)methyl hypobromite
CID 166766888

Frequently Asked Questions

What is the IUPAC name of [5-bromo-5-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]pent-1-ynyl]-trimethylsilane?
The IUPAC name of [5-bromo-5-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]pent-1-ynyl]-trimethylsilane (CID 140880656) is [5-bromo-5-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]pent-1-ynyl]-trimethylsilane.
What is the SMILES notation for [5-bromo-5-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]pent-1-ynyl]-trimethylsilane?
The canonical SMILES for [5-bromo-5-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]pent-1-ynyl]-trimethylsilane is COc1ccc(COCc2cc(C(Br)CCC#C[Si](C)(C)C)ccc2C)cc1.
What is the InChIKey of [5-bromo-5-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]pent-1-ynyl]-trimethylsilane?
The InChIKey is VHQJCYGFTCAQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrO2Si/c1-19-9-12-21(24(25)8-6-7-15-28(3,4)5)16-22(19)18-27-17-20-10-13-23(26-2)14-11-20/h9-14,16,24H,6,8,17-18H2,1-5H3.
What are the key properties of [5-bromo-5-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]pent-1-ynyl]-trimethylsilane?
[5-bromo-5-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]pent-1-ynyl]-trimethylsilane has a molecular weight of 459.50 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-5-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]pent-1-ynyl]-trimethylsilane is sourced from PubChem (CID 140880656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).