[2-[tert-butyl(dimethyl)silyl]oxy-4-octoxyphenyl]-phenylmethanone

C27H40O3Si — CID 171060871

IUPAC[2-[tert-butyl(dimethyl)silyl]oxy-4-octoxyphenyl]-phenylmethanone
SMILESCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C27H40O3Si/c1-7-8-9-10-11-15-20-29-23-18-19-24(26(28)22-16-13-12-14-17-22)25(21-23)30-31(5,6)27(2,3)4/h12-14,16-19,21H,7-11,15,20H2,1-6H3
InChIKeySYCONIZVBOVRDT-UHFFFAOYSA-N
MW440.70 g/mol
LogP8.04
Rot. Bonds12

About [2-[tert-butyl(dimethyl)silyl]oxy-4-octoxyphenyl]-phenylmethanone

[2-[tert-butyl(dimethyl)silyl]oxy-4-octoxyphenyl]-phenylmethanone (PubChem CID 171060871) has the molecular formula C27H40O3Si and a molecular weight of 440.70 g/mol. Its IUPAC name is [2-[tert-butyl(dimethyl)silyl]oxy-4-octoxyphenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[tert-butyl(dimethyl)silyl]oxy-4-octoxyphenyl]-phenylmethanone
PubChem CID171060871
Molecular FormulaC27H40O3Si
Molecular Weight440.70 g/mol
Exact Mass440.27
IUPAC Name[2-[tert-butyl(dimethyl)silyl]oxy-4-octoxyphenyl]-phenylmethanone
SMILESCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C27H40O3Si/c1-7-8-9-10-11-15-20-29-23-18-19-24(26(28)22-16-13-12-14-17-22)25(21-23)30-31(5,6)27(2,3)4/h12-14,16-19,21H,7-11,15,20H2,1-6H3
InChIKeySYCONIZVBOVRDT-UHFFFAOYSA-N
XLogP8.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.70
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-phenylmethanone
CID 91744472
(2-tert-butyl-4-octoxyphenyl)-phenylmethanone
CID 151939018
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
4-benzoyl-3-butoxybenzoic acid
CID 21440121
(2-butoxy-4-methoxyphenyl)-phenylmethanone
CID 18335918
dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 174965909
bis(2,4-dihydroxyphenyl)methanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
CID 162233219
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
CID 162002318
4-decoxy-2-hexoxybenzoic acid
CID 141156533
(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 22644201
[2-[3-[4-[[4-[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropoxy]phenyl]-[4-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propoxy]phenyl]methyl]phenoxy]-2-hydroxypropoxy]-4-octoxyphenyl]-phenylmethanone
CID 59269946

Frequently Asked Questions

What is the IUPAC name of [2-[tert-butyl(dimethyl)silyl]oxy-4-octoxyphenyl]-phenylmethanone?
The IUPAC name of [2-[tert-butyl(dimethyl)silyl]oxy-4-octoxyphenyl]-phenylmethanone (CID 171060871) is [2-[tert-butyl(dimethyl)silyl]oxy-4-octoxyphenyl]-phenylmethanone.
What is the SMILES notation for [2-[tert-butyl(dimethyl)silyl]oxy-4-octoxyphenyl]-phenylmethanone?
The canonical SMILES for [2-[tert-butyl(dimethyl)silyl]oxy-4-octoxyphenyl]-phenylmethanone is CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of [2-[tert-butyl(dimethyl)silyl]oxy-4-octoxyphenyl]-phenylmethanone?
The InChIKey is SYCONIZVBOVRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O3Si/c1-7-8-9-10-11-15-20-29-23-18-19-24(26(28)22-16-13-12-14-17-22)25(21-23)30-31(5,6)27(2,3)4/h12-14,16-19,21H,7-11,15,20H2,1-6H3.
What are the key properties of [2-[tert-butyl(dimethyl)silyl]oxy-4-octoxyphenyl]-phenylmethanone?
[2-[tert-butyl(dimethyl)silyl]oxy-4-octoxyphenyl]-phenylmethanone has a molecular weight of 440.70 g/mol, XLogP of 8.04, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[tert-butyl(dimethyl)silyl]oxy-4-octoxyphenyl]-phenylmethanone is sourced from PubChem (CID 171060871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).