3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-(4-chlorophenyl)prop-2-yn-1-one

C22H25ClO3Si — CID 169002331

IUPAC3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-(4-chlorophenyl)prop-2-yn-1-one
SMILESCOc1cc(C#CC(=O)c2ccc(Cl)cc2)ccc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H25ClO3Si/c1-22(2,3)27(5,6)26-20-14-8-16(15-21(20)25-4)7-13-19(24)17-9-11-18(23)12-10-17/h8-12,14-15H,1-6H3
InChIKeyYFARXYHCSQFWQS-UHFFFAOYSA-N
MW400.98 g/mol
LogP5.97
Rot. Bonds4

About 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-(4-chlorophenyl)prop-2-yn-1-one

3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-(4-chlorophenyl)prop-2-yn-1-one (PubChem CID 169002331) has the molecular formula C22H25ClO3Si and a molecular weight of 400.98 g/mol. Its IUPAC name is 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-(4-chlorophenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-(4-chlorophenyl)prop-2-yn-1-one
PubChem CID169002331
Molecular FormulaC22H25ClO3Si
Molecular Weight400.98 g/mol
Exact Mass400.13
IUPAC Name3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-(4-chlorophenyl)prop-2-yn-1-one
SMILESCOc1cc(C#CC(=O)c2ccc(Cl)cc2)ccc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H25ClO3Si/c1-22(2,3)27(5,6)26-20-14-8-16(15-21(20)25-4)7-13-19(24)17-9-11-18(23)12-10-17/h8-12,14-15H,1-6H3
InChIKeyYFARXYHCSQFWQS-UHFFFAOYSA-N
XLogP5.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.98
LogP ≤ 55.97
H-Bond Donors ≤ 50
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

3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-phenylprop-2-yn-1-one
CID 169002345
1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-yn-1-one
CID 11683048
2-amino-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]ethanone
CID 167726239
tert-butyl-(5-chloro-2-methoxyphenoxy)-dimethylsilane
CID 125116719
3-[tert-butyl(dimethyl)silyl]oxy-4-methoxybenzoyl chloride
CID 10979521
1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-bromoethanone
CID 142730774
(NE)-N-[[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]methylidene]hydroxylamine
CID 11380504
(E)-5-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-phenylpent-4-ene-1,3-dione
CID 59028477
1-[2-[tert-butyl(dimethyl)silyl]oxy-4-chlorophenyl]ethanone
CID 167735081
3-[tert-butyl(dimethyl)silyl]oxy-4-fluorobenzonitrile
CID 167718613
3-(4-fluoro-3-methoxyphenyl)prop-2-ynoic acid
CID 81284235
3-(3-chloro-4-methoxyphenyl)prop-2-ynoic acid
CID 82077988

Frequently Asked Questions

What is the IUPAC name of 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-(4-chlorophenyl)prop-2-yn-1-one?
The IUPAC name of 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-(4-chlorophenyl)prop-2-yn-1-one (CID 169002331) is 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-(4-chlorophenyl)prop-2-yn-1-one.
What is the SMILES notation for 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-(4-chlorophenyl)prop-2-yn-1-one?
The canonical SMILES for 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-(4-chlorophenyl)prop-2-yn-1-one is COc1cc(C#CC(=O)c2ccc(Cl)cc2)ccc1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-(4-chlorophenyl)prop-2-yn-1-one?
The InChIKey is YFARXYHCSQFWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClO3Si/c1-22(2,3)27(5,6)26-20-14-8-16(15-21(20)25-4)7-13-19(24)17-9-11-18(23)12-10-17/h8-12,14-15H,1-6H3.
What are the key properties of 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-(4-chlorophenyl)prop-2-yn-1-one?
3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-(4-chlorophenyl)prop-2-yn-1-one has a molecular weight of 400.98 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-(4-chlorophenyl)prop-2-yn-1-one is sourced from PubChem (CID 169002331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).