[4-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid

C22H31BO3Si — CID 166095774

IUPAC[4-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid
SMILESCOc1ccc(B(O)O)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc12
InChIInChI=1S/C22H31BO3Si/c1-15(2)27(16(3)4,17(5)6)14-13-18-9-8-10-19-21(26-7)12-11-20(22(18)19)23(24)25/h8-12,15-17,24-25H,1-7H3
InChIKeyMWJLSWVNCUEXRK-UHFFFAOYSA-N
MW382.39 g/mol
LogP4.10
Rot. Bonds5

About [4-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid

[4-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid (PubChem CID 166095774) has the molecular formula C22H31BO3Si and a molecular weight of 382.39 g/mol. Its IUPAC name is [4-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid.

Molecular Properties

Compound Name[4-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid
PubChem CID166095774
Molecular FormulaC22H31BO3Si
Molecular Weight382.39 g/mol
Exact Mass382.21
IUPAC Name[4-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid
SMILESCOc1ccc(B(O)O)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc12
InChIInChI=1S/C22H31BO3Si/c1-15(2)27(16(3)4,17(5)6)14-13-18-9-8-10-19-21(26-7)12-11-20(22(18)19)23(24)25/h8-12,15-17,24-25H,1-7H3
InChIKeyMWJLSWVNCUEXRK-UHFFFAOYSA-N
XLogP4.10
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[4-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate
CID 174156546
[3-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] acetate
CID 163223020
[5-(3-tert-butylphenyl)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]boronic acid
CID 138979325
2-phenoxy-6-[2-tri(propan-2-yl)silylethynyl]benzoic acid
CID 177453222
3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-ol
CID 174110724
2-methyl-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one
CID 132602501
4,8-dimethoxynaphthalene-1-carbonitrile
CID 86178787
9,18-bis[2-tri(propan-2-yl)silylethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene-12,22-dione
CID 102442250
2-[1-methoxy-6-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]ethynyl-tri(propan-2-yl)silane
CID 169049968
2-(4,8-dimethoxynaphthalen-1-yl)propanenitrile
CID 11333945
2-(2,6-dimethoxynaphthalen-1-yl)ethynyl-tri(propan-2-yl)silane
CID 169050369
tri(propan-2-yl)-[2-[8-[8-[8-[2-tri(propan-2-yl)silylethynyl]anthracen-1-yl]anthracen-1-yl]anthracen-1-yl]ethynyl]silane
CID 101376385

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid?
The IUPAC name of [4-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid (CID 166095774) is [4-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid.
What is the SMILES notation for [4-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid?
The canonical SMILES for [4-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid is COc1ccc(B(O)O)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc12.
What is the InChIKey of [4-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid?
The InChIKey is MWJLSWVNCUEXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BO3Si/c1-15(2)27(16(3)4,17(5)6)14-13-18-9-8-10-19-21(26-7)12-11-20(22(18)19)23(24)25/h8-12,15-17,24-25H,1-7H3.
What are the key properties of [4-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid?
[4-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid has a molecular weight of 382.39 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid is sourced from PubChem (CID 166095774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).