4-[5-[dimethyl(trimethylsilylmethyl)silyl]pentyl]-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]benzoic acid

C33H46O3Si2 — CID 67783979

IUPAC4-[5-[dimethyl(trimethylsilylmethyl)silyl]pentyl]-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]benzoic acid
SMILESCOc1ccc(CCc2ccc(-c3cc(CCCCC[Si](C)(C)C[Si](C)(C)C)ccc3C(=O)O)cc2)cc1
InChIInChI=1S/C33H46O3Si2/c1-36-30-20-15-27(16-21-30)12-11-26-13-18-29(19-14-26)32-24-28(17-22-31(32)33(34)35)10-8-7-9-23-38(5,6)25-37(2,3)4/h13-22,24H,7-12,23,25H2,1-6H3,(H,34,35)
InChIKeyHLBOCWGGUJCNPY-UHFFFAOYSA-N
MW546.90 g/mol
LogP9.14
Rot. Bonds14

About 4-[5-[dimethyl(trimethylsilylmethyl)silyl]pentyl]-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]benzoic acid

4-[5-[dimethyl(trimethylsilylmethyl)silyl]pentyl]-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]benzoic acid (PubChem CID 67783979) has the molecular formula C33H46O3Si2 and a molecular weight of 546.90 g/mol. Its IUPAC name is 4-[5-[dimethyl(trimethylsilylmethyl)silyl]pentyl]-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[5-[dimethyl(trimethylsilylmethyl)silyl]pentyl]-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]benzoic acid
PubChem CID67783979
Molecular FormulaC33H46O3Si2
Molecular Weight546.90 g/mol
Exact Mass546.30
IUPAC Name4-[5-[dimethyl(trimethylsilylmethyl)silyl]pentyl]-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]benzoic acid
SMILESCOc1ccc(CCc2ccc(-c3cc(CCCCC[Si](C)(C)C[Si](C)(C)C)ccc3C(=O)O)cc2)cc1
InChIInChI=1S/C33H46O3Si2/c1-36-30-20-15-27(16-21-30)12-11-26-13-18-29(19-14-26)32-24-28(17-22-31(32)33(34)35)10-8-7-9-23-38(5,6)25-37(2,3)4/h13-22,24H,7-12,23,25H2,1-6H3,(H,34,35)
InChIKeyHLBOCWGGUJCNPY-UHFFFAOYSA-N
XLogP9.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.90
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[2-(4-chlorophenyl)ethyl]phenyl]-4-[4-[dimethyl(trimethylsilylmethyl)silyl]butyl]benzoic acid
CID 67784021
4-[2-[4-[4-[[dimethyl(phenyl)silyl]methyl-dimethylsilyl]butyl]phenyl]ethyl]-2-(4-octoxyphenyl)benzoic acid
CID 67784455
4-[5-[dimethyl(trimethylsilyloxy)silyl]pentoxy]-2-[4-(4-pentylphenyl)phenyl]benzoic acid
CID 19972164
4-pentoxy-2-(4-pentylphenyl)benzoic acid
CID 67863047
4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid
CID 137367489
2-[4-(4-butylphenyl)phenyl]-4-(difluoromethoxy)benzoic acid
CID 67865739
2-[4-[[[2-(4-methoxyphenyl)acetyl]-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
CID 66774846
4-(4-nonylphenoxy)carbonyl-3-(4-nonylphenyl)benzoic acid
CID 135326379
2-[4-[[(2,5-dichlorobenzoyl)-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
CID 66775453
5-methoxy-2-(4-methoxyphenyl)benzoic acid
CID 2060525
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
4-[2-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoic acid
CID 171715332

Frequently Asked Questions

What is the IUPAC name of 4-[5-[dimethyl(trimethylsilylmethyl)silyl]pentyl]-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]benzoic acid?
The IUPAC name of 4-[5-[dimethyl(trimethylsilylmethyl)silyl]pentyl]-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]benzoic acid (CID 67783979) is 4-[5-[dimethyl(trimethylsilylmethyl)silyl]pentyl]-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[5-[dimethyl(trimethylsilylmethyl)silyl]pentyl]-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]benzoic acid?
The canonical SMILES for 4-[5-[dimethyl(trimethylsilylmethyl)silyl]pentyl]-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]benzoic acid is COc1ccc(CCc2ccc(-c3cc(CCCCC[Si](C)(C)C[Si](C)(C)C)ccc3C(=O)O)cc2)cc1.
What is the InChIKey of 4-[5-[dimethyl(trimethylsilylmethyl)silyl]pentyl]-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]benzoic acid?
The InChIKey is HLBOCWGGUJCNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O3Si2/c1-36-30-20-15-27(16-21-30)12-11-26-13-18-29(19-14-26)32-24-28(17-22-31(32)33(34)35)10-8-7-9-23-38(5,6)25-37(2,3)4/h13-22,24H,7-12,23,25H2,1-6H3,(H,34,35).
What are the key properties of 4-[5-[dimethyl(trimethylsilylmethyl)silyl]pentyl]-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]benzoic acid?
4-[5-[dimethyl(trimethylsilylmethyl)silyl]pentyl]-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]benzoic acid has a molecular weight of 546.90 g/mol, XLogP of 9.14, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[dimethyl(trimethylsilylmethyl)silyl]pentyl]-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]benzoic acid is sourced from PubChem (CID 67783979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).