3-[2-[tert-butyl(dimethyl)silyl]oxy-5-iodophenyl]propanoic acid

C15H23IO3Si — CID 19375763

IUPAC3-[2-[tert-butyl(dimethyl)silyl]oxy-5-iodophenyl]propanoic acid
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(I)cc1CCC(=O)O
InChIInChI=1S/C15H23IO3Si/c1-15(2,3)20(4,5)19-13-8-7-12(16)10-11(13)6-9-14(17)18/h7-8,10H,6,9H2,1-5H3,(H,17,18)
InChIKeyCPSQHMPYLRLYJR-UHFFFAOYSA-N
MW406.34 g/mol
LogP4.69
Rot. Bonds5

About 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-iodophenyl]propanoic acid

3-[2-[tert-butyl(dimethyl)silyl]oxy-5-iodophenyl]propanoic acid (PubChem CID 19375763) has the molecular formula C15H23IO3Si and a molecular weight of 406.34 g/mol. Its IUPAC name is 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-iodophenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[tert-butyl(dimethyl)silyl]oxy-5-iodophenyl]propanoic acid
PubChem CID19375763
Molecular FormulaC15H23IO3Si
Molecular Weight406.34 g/mol
Exact Mass406.05
IUPAC Name3-[2-[tert-butyl(dimethyl)silyl]oxy-5-iodophenyl]propanoic acid
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(I)cc1CCC(=O)O
InChIInChI=1S/C15H23IO3Si/c1-15(2,3)20(4,5)19-13-8-7-12(16)10-11(13)6-9-14(17)18/h7-8,10H,6,9H2,1-5H3,(H,17,18)
InChIKeyCPSQHMPYLRLYJR-UHFFFAOYSA-N
XLogP4.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid
CID 11015109
2-[tert-butyl(dimethyl)silyl]oxy-4-iodobenzoic acid
CID 167731636
3-(2,5-diiodophenyl)propanoic acid
CID 127255765
methyl 2-[tert-butyl(dimethyl)silyl]oxy-4-iodobenzoate
CID 167730897
2-[3-amino-4-[tert-butyl(dimethyl)silyl]oxyphenyl]acetic acid
CID 167715814
methyl 3-(5-iodo-2-methoxyphenyl)propanoate
CID 82552102
3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
CID 84704416
3-(2-fluoro-4-iodophenyl)propanoic acid
CID 91883071
3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]propanoic acid
CID 117379442
4-amino-6-[tert-butyl(dimethyl)silyl]oxybenzene-1,3-dicarboxylic acid
CID 167716868
1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-bromoethanone
CID 142730774
tert-butyl-dimethyl-[4,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]naphthalen-1-yl]oxysilane
CID 10604266

Frequently Asked Questions

What is the IUPAC name of 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-iodophenyl]propanoic acid?
The IUPAC name of 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-iodophenyl]propanoic acid (CID 19375763) is 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-iodophenyl]propanoic acid.
What is the SMILES notation for 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-iodophenyl]propanoic acid?
The canonical SMILES for 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-iodophenyl]propanoic acid is CC(C)(C)[Si](C)(C)Oc1ccc(I)cc1CCC(=O)O.
What is the InChIKey of 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-iodophenyl]propanoic acid?
The InChIKey is CPSQHMPYLRLYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23IO3Si/c1-15(2,3)20(4,5)19-13-8-7-12(16)10-11(13)6-9-14(17)18/h7-8,10H,6,9H2,1-5H3,(H,17,18).
What are the key properties of 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-iodophenyl]propanoic acid?
3-[2-[tert-butyl(dimethyl)silyl]oxy-5-iodophenyl]propanoic acid has a molecular weight of 406.34 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-iodophenyl]propanoic acid is sourced from PubChem (CID 19375763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).