[3-(3-bromo-4,7,8-trimethoxy-5-phenylmethoxynaphthalen-2-yl)-3-chloroprop-1-ynyl]-trimethylsilane

C26H28BrClO4Si — CID 102157051

IUPAC[3-(3-bromo-4,7,8-trimethoxy-5-phenylmethoxynaphthalen-2-yl)-3-chloroprop-1-ynyl]-trimethylsilane
SMILESCOc1cc(OCc2ccccc2)c2c(OC)c(Br)c(C(Cl)C#C[Si](C)(C)C)cc2c1OC
InChIInChI=1S/C26H28BrClO4Si/c1-29-22-15-21(32-16-17-10-8-7-9-11-17)23-19(25(22)30-2)14-18(24(27)26(23)31-3)20(28)12-13-33(4,5)6/h7-11,14-15,20H,16H2,1-6H3
InChIKeyGWDIJHDSUSVMRK-UHFFFAOYSA-N
MW547.95 g/mol
LogP7.37
Rot. Bonds7

About [3-(3-bromo-4,7,8-trimethoxy-5-phenylmethoxynaphthalen-2-yl)-3-chloroprop-1-ynyl]-trimethylsilane

[3-(3-bromo-4,7,8-trimethoxy-5-phenylmethoxynaphthalen-2-yl)-3-chloroprop-1-ynyl]-trimethylsilane (PubChem CID 102157051) has the molecular formula C26H28BrClO4Si and a molecular weight of 547.95 g/mol. Its IUPAC name is [3-(3-bromo-4,7,8-trimethoxy-5-phenylmethoxynaphthalen-2-yl)-3-chloroprop-1-ynyl]-trimethylsilane.

Molecular Properties

Compound Name[3-(3-bromo-4,7,8-trimethoxy-5-phenylmethoxynaphthalen-2-yl)-3-chloroprop-1-ynyl]-trimethylsilane
PubChem CID102157051
Molecular FormulaC26H28BrClO4Si
Molecular Weight547.95 g/mol
Exact Mass546.06
IUPAC Name[3-(3-bromo-4,7,8-trimethoxy-5-phenylmethoxynaphthalen-2-yl)-3-chloroprop-1-ynyl]-trimethylsilane
SMILESCOc1cc(OCc2ccccc2)c2c(OC)c(Br)c(C(Cl)C#C[Si](C)(C)C)cc2c1OC
InChIInChI=1S/C26H28BrClO4Si/c1-29-22-15-21(32-16-17-10-8-7-9-11-17)23-19(25(22)30-2)14-18(24(27)26(23)31-3)20(28)12-13-33(4,5)6/h7-11,14-15,20H,16H2,1-6H3
InChIKeyGWDIJHDSUSVMRK-UHFFFAOYSA-N
XLogP7.37
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.95
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine
CID 171214318
methyl 8-bromo-4-hydroxy-3,7-dimethoxy-5-phenylmethoxynaphthalene-2-carboxylate
CID 14815298
2-bromo-1,3-dimethoxy-5-phenylmethoxybenzene
CID 11186357
methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate
CID 164681646
6-chloro-3-methoxy-2-methyl-4-phenylmethoxypyridine
CID 169250017
3,4,6-trimethoxy-2-phenylmethoxybenzaldehyde
CID 57327464
tert-butyl-[(2S)-1-[7-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethoxy-5-phenylmethoxynaphthalen-2-yl]propan-2-yl]oxy-dimethylsilane
CID 154709452
5-bromo-1-methoxy-3-methyl-8-phenylmethoxynaphthalene
CID 11035690
7,8-dimethoxy-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 178187643
2-(5-bromo-2-phenylmethoxyphenyl)propane-1,3-diol
CID 156555917
5-bromo-1-methoxy-3-methyl-2-phenylmethoxybenzene
CID 67273337

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromo-4,7,8-trimethoxy-5-phenylmethoxynaphthalen-2-yl)-3-chloroprop-1-ynyl]-trimethylsilane?
The IUPAC name of [3-(3-bromo-4,7,8-trimethoxy-5-phenylmethoxynaphthalen-2-yl)-3-chloroprop-1-ynyl]-trimethylsilane (CID 102157051) is [3-(3-bromo-4,7,8-trimethoxy-5-phenylmethoxynaphthalen-2-yl)-3-chloroprop-1-ynyl]-trimethylsilane.
What is the SMILES notation for [3-(3-bromo-4,7,8-trimethoxy-5-phenylmethoxynaphthalen-2-yl)-3-chloroprop-1-ynyl]-trimethylsilane?
The canonical SMILES for [3-(3-bromo-4,7,8-trimethoxy-5-phenylmethoxynaphthalen-2-yl)-3-chloroprop-1-ynyl]-trimethylsilane is COc1cc(OCc2ccccc2)c2c(OC)c(Br)c(C(Cl)C#C[Si](C)(C)C)cc2c1OC.
What is the InChIKey of [3-(3-bromo-4,7,8-trimethoxy-5-phenylmethoxynaphthalen-2-yl)-3-chloroprop-1-ynyl]-trimethylsilane?
The InChIKey is GWDIJHDSUSVMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrClO4Si/c1-29-22-15-21(32-16-17-10-8-7-9-11-17)23-19(25(22)30-2)14-18(24(27)26(23)31-3)20(28)12-13-33(4,5)6/h7-11,14-15,20H,16H2,1-6H3.
What are the key properties of [3-(3-bromo-4,7,8-trimethoxy-5-phenylmethoxynaphthalen-2-yl)-3-chloroprop-1-ynyl]-trimethylsilane?
[3-(3-bromo-4,7,8-trimethoxy-5-phenylmethoxynaphthalen-2-yl)-3-chloroprop-1-ynyl]-trimethylsilane has a molecular weight of 547.95 g/mol, XLogP of 7.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromo-4,7,8-trimethoxy-5-phenylmethoxynaphthalen-2-yl)-3-chloroprop-1-ynyl]-trimethylsilane is sourced from PubChem (CID 102157051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).