3-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]-4-phenylmethoxyphenyl]propanoic acid

C31H40O5Si — CID 24823856

IUPAC3-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]-4-phenylmethoxyphenyl]propanoic acid
SMILESCC(C)(C)[Si](C)(C)OCCCc1ccc(Oc2cc(CCC(=O)O)ccc2OCc2ccccc2)cc1
InChIInChI=1S/C31H40O5Si/c1-31(2,3)37(4,5)35-21-9-12-24-13-17-27(18-14-24)36-29-22-25(16-20-30(32)33)15-19-28(29)34-23-26-10-7-6-8-11-26/h6-8,10-11,13-15,17-19,22H,9,12,16,20-21,23H2,1-5H3,(H,32,33)
InChIKeyYAFVJJVWZIXLRZ-UHFFFAOYSA-N
MW520.74 g/mol
LogP8.03
Rot. Bonds13

About 3-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]-4-phenylmethoxyphenyl]propanoic acid

3-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]-4-phenylmethoxyphenyl]propanoic acid (PubChem CID 24823856) has the molecular formula C31H40O5Si and a molecular weight of 520.74 g/mol. Its IUPAC name is 3-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]-4-phenylmethoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]-4-phenylmethoxyphenyl]propanoic acid
PubChem CID24823856
Molecular FormulaC31H40O5Si
Molecular Weight520.74 g/mol
Exact Mass520.26
IUPAC Name3-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]-4-phenylmethoxyphenyl]propanoic acid
SMILESCC(C)(C)[Si](C)(C)OCCCc1ccc(Oc2cc(CCC(=O)O)ccc2OCc2ccccc2)cc1
InChIInChI=1S/C31H40O5Si/c1-31(2,3)37(4,5)35-21-9-12-24-13-17-27(18-14-24)36-29-22-25(16-20-30(32)33)15-19-28(29)34-23-26-10-7-6-8-11-26/h6-8,10-11,13-15,17-19,22H,9,12,16,20-21,23H2,1-5H3,(H,32,33)
InChIKeyYAFVJJVWZIXLRZ-UHFFFAOYSA-N
XLogP8.03
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.74
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]-4-phenylmethoxyphenyl]propanoic acid?
The IUPAC name of 3-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]-4-phenylmethoxyphenyl]propanoic acid (CID 24823856) is 3-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]-4-phenylmethoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]-4-phenylmethoxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]-4-phenylmethoxyphenyl]propanoic acid is CC(C)(C)[Si](C)(C)OCCCc1ccc(Oc2cc(CCC(=O)O)ccc2OCc2ccccc2)cc1.
What is the InChIKey of 3-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]-4-phenylmethoxyphenyl]propanoic acid?
The InChIKey is YAFVJJVWZIXLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O5Si/c1-31(2,3)37(4,5)35-21-9-12-24-13-17-27(18-14-24)36-29-22-25(16-20-30(32)33)15-19-28(29)34-23-26-10-7-6-8-11-26/h6-8,10-11,13-15,17-19,22H,9,12,16,20-21,23H2,1-5H3,(H,32,33).
What are the key properties of 3-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]-4-phenylmethoxyphenyl]propanoic acid?
3-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]-4-phenylmethoxyphenyl]propanoic acid has a molecular weight of 520.74 g/mol, XLogP of 8.03, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]-4-phenylmethoxyphenyl]propanoic acid is sourced from PubChem (CID 24823856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).