(S)-(5-bromo-2-methoxyphenyl)-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methanol

C25H33BrO2Si — CID 129406581

IUPAC(S)-(5-bromo-2-methoxyphenyl)-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methanol
SMILESCOc1ccc(Br)cc1[C@@H](O)c1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C25H33BrO2Si/c1-17(2)29(18(3)4,19(5)6)15-14-20-8-10-21(11-9-20)25(27)23-16-22(26)12-13-24(23)28-7/h8-13,16-19,25,27H,1-7H3/t25-/m0/s1
InChIKeyRGJXEQRYRPYKGS-VWLOTQADSA-N
MW473.53 g/mol
LogP7.11
Rot. Bonds6

About (S)-(5-bromo-2-methoxyphenyl)-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methanol

(S)-(5-bromo-2-methoxyphenyl)-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methanol (PubChem CID 129406581) has the molecular formula C25H33BrO2Si and a molecular weight of 473.53 g/mol. Its IUPAC name is (S)-(5-bromo-2-methoxyphenyl)-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methanol.

Molecular Properties

Compound Name(S)-(5-bromo-2-methoxyphenyl)-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methanol
PubChem CID129406581
Molecular FormulaC25H33BrO2Si
Molecular Weight473.53 g/mol
Exact Mass472.14
IUPAC Name(S)-(5-bromo-2-methoxyphenyl)-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methanol
SMILESCOc1ccc(Br)cc1[C@@H](O)c1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C25H33BrO2Si/c1-17(2)29(18(3)4,19(5)6)15-14-20-8-10-21(11-9-20)25(27)23-16-22(26)12-13-24(23)28-7/h8-13,16-19,25,27H,1-7H3/t25-/m0/s1
InChIKeyRGJXEQRYRPYKGS-VWLOTQADSA-N
XLogP7.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-(5-bromo-2-methoxyphenyl)-2-chloropropan-1-ol
CID 116863652
(1R)-1-(4-bromophenyl)ethane-1,2-diol;(1R)-1-(4-ethynylphenyl)ethane-1,2-diol;(1R)-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-diol
CID 159320121
4-bromo-2-[(5-bromo-2-methoxyphenyl)-(4-bromophenyl)methyl]-1-methoxybenzene
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(5-bromo-2-ethoxyphenyl)-(4-bromophenyl)methanol
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(3-bromo-4-methoxyphenyl)-(4-bromo-2-methoxyphenyl)methanol
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(3-bromo-4-methoxyphenyl)-(2,4-dibromophenyl)methanol
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(5-bromo-2-methoxyphenyl)-(4-methoxythiophen-2-yl)methanol
CID 81118645
(5-bromo-2-chlorophenyl)-(3-bromo-4-methoxyphenyl)methanol
CID 61100484
(5-bromo-2-chlorophenyl)-(4-methoxy-3-methylphenyl)methanol
CID 61082254
2-methyl-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]propane-1,2-diol
CID 90436166

Frequently Asked Questions

What is the IUPAC name of (S)-(5-bromo-2-methoxyphenyl)-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methanol?
The IUPAC name of (S)-(5-bromo-2-methoxyphenyl)-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methanol (CID 129406581) is (S)-(5-bromo-2-methoxyphenyl)-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methanol.
What is the SMILES notation for (S)-(5-bromo-2-methoxyphenyl)-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methanol?
The canonical SMILES for (S)-(5-bromo-2-methoxyphenyl)-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methanol is COc1ccc(Br)cc1[C@@H](O)c1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc1.
What is the InChIKey of (S)-(5-bromo-2-methoxyphenyl)-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methanol?
The InChIKey is RGJXEQRYRPYKGS-VWLOTQADSA-N. The full InChI is InChI=1S/C25H33BrO2Si/c1-17(2)29(18(3)4,19(5)6)15-14-20-8-10-21(11-9-20)25(27)23-16-22(26)12-13-24(23)28-7/h8-13,16-19,25,27H,1-7H3/t25-/m0/s1.
What are the key properties of (S)-(5-bromo-2-methoxyphenyl)-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methanol?
(S)-(5-bromo-2-methoxyphenyl)-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methanol has a molecular weight of 473.53 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(5-bromo-2-methoxyphenyl)-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methanol is sourced from PubChem (CID 129406581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).