2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-4-[4-[dimethyl(trimethylsilylmethyl)silyl]butyl]benzoic acid

C31H41ClO2Si2 — CID 67784021

IUPAC2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-4-[4-[dimethyl(trimethylsilylmethyl)silyl]butyl]benzoic acid
SMILESC[Si](C)(C)C[Si](C)(C)CCCCc1ccc(C(=O)O)c(-c2ccc(CCc3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C31H41ClO2Si2/c1-35(2,3)23-36(4,5)21-7-6-8-26-15-20-29(31(33)34)30(22-26)27-16-11-24(12-17-27)9-10-25-13-18-28(32)19-14-25/h11-20,22H,6-10,21,23H2,1-5H3,(H,33,34)
InChIKeyFOXBXIPYXWOTDR-UHFFFAOYSA-N
MW537.29 g/mol
LogP9.40
Rot. Bonds12

About 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-4-[4-[dimethyl(trimethylsilylmethyl)silyl]butyl]benzoic acid

2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-4-[4-[dimethyl(trimethylsilylmethyl)silyl]butyl]benzoic acid (PubChem CID 67784021) has the molecular formula C31H41ClO2Si2 and a molecular weight of 537.29 g/mol. Its IUPAC name is 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-4-[4-[dimethyl(trimethylsilylmethyl)silyl]butyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-4-[4-[dimethyl(trimethylsilylmethyl)silyl]butyl]benzoic acid
PubChem CID67784021
Molecular FormulaC31H41ClO2Si2
Molecular Weight537.29 g/mol
Exact Mass536.23
IUPAC Name2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-4-[4-[dimethyl(trimethylsilylmethyl)silyl]butyl]benzoic acid
SMILESC[Si](C)(C)C[Si](C)(C)CCCCc1ccc(C(=O)O)c(-c2ccc(CCc3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C31H41ClO2Si2/c1-35(2,3)23-36(4,5)21-7-6-8-26-15-20-29(31(33)34)30(22-26)27-16-11-24(12-17-27)9-10-25-13-18-28(32)19-14-25/h11-20,22H,6-10,21,23H2,1-5H3,(H,33,34)
InChIKeyFOXBXIPYXWOTDR-UHFFFAOYSA-N
XLogP9.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.29
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

4-[5-[dimethyl(trimethylsilylmethyl)silyl]pentyl]-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]benzoic acid
CID 67783979
4-[2-[4-[4-[[dimethyl(phenyl)silyl]methyl-dimethylsilyl]butyl]phenyl]ethyl]-2-(4-octoxyphenyl)benzoic acid
CID 67784455
4-chloro-2-[4-(hydroxymethyl)phenyl]benzoic acid
CID 53225386
4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid
CID 137367489
4-pentoxy-2-(4-pentylphenyl)benzoic acid
CID 67863047
4-[5-[dimethyl(trimethylsilyloxy)silyl]pentoxy]-2-[4-(4-pentylphenyl)phenyl]benzoic acid
CID 19972164
4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid
CID 158231755
2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid
CID 46864040
4-[4-(4-chloro-2-methylphenyl)phenyl]butanoic acid
CID 21437966
4-[(E)-pent-1-enyl]-2-(4-pentylphenyl)benzoic acid
CID 22991408
4-chloro-2-phenylbenzoic acid
CID 11424784
2-(4-chlorophenyl)-4-propan-2-yloxybenzoic acid
CID 66737668

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-4-[4-[dimethyl(trimethylsilylmethyl)silyl]butyl]benzoic acid?
The IUPAC name of 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-4-[4-[dimethyl(trimethylsilylmethyl)silyl]butyl]benzoic acid (CID 67784021) is 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-4-[4-[dimethyl(trimethylsilylmethyl)silyl]butyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-4-[4-[dimethyl(trimethylsilylmethyl)silyl]butyl]benzoic acid?
The canonical SMILES for 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-4-[4-[dimethyl(trimethylsilylmethyl)silyl]butyl]benzoic acid is C[Si](C)(C)C[Si](C)(C)CCCCc1ccc(C(=O)O)c(-c2ccc(CCc3ccc(Cl)cc3)cc2)c1.
What is the InChIKey of 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-4-[4-[dimethyl(trimethylsilylmethyl)silyl]butyl]benzoic acid?
The InChIKey is FOXBXIPYXWOTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClO2Si2/c1-35(2,3)23-36(4,5)21-7-6-8-26-15-20-29(31(33)34)30(22-26)27-16-11-24(12-17-27)9-10-25-13-18-28(32)19-14-25/h11-20,22H,6-10,21,23H2,1-5H3,(H,33,34).
What are the key properties of 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-4-[4-[dimethyl(trimethylsilylmethyl)silyl]butyl]benzoic acid?
2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-4-[4-[dimethyl(trimethylsilylmethyl)silyl]butyl]benzoic acid has a molecular weight of 537.29 g/mol, XLogP of 9.40, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-4-[4-[dimethyl(trimethylsilylmethyl)silyl]butyl]benzoic acid is sourced from PubChem (CID 67784021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).