2-chloro-6-fluoro-4-[tri(propan-2-yl)silyloxymethyl]benzoic acid

C17H26ClFO3Si — CID 167729506

IUPAC2-chloro-6-fluoro-4-[tri(propan-2-yl)silyloxymethyl]benzoic acid
SMILESCC(C)[Si](OCc1cc(F)c(C(=O)O)c(Cl)c1)(C(C)C)C(C)C
InChIInChI=1S/C17H26ClFO3Si/c1-10(2)23(11(3)4,12(5)6)22-9-13-7-14(18)16(17(20)21)15(19)8-13/h7-8,10-12H,9H2,1-6H3,(H,20,21)
InChIKeyMAKWMZBMBKNECZ-UHFFFAOYSA-N
MW360.93 g/mol
LogP5.87
Rot. Bonds7

About 2-chloro-6-fluoro-4-[tri(propan-2-yl)silyloxymethyl]benzoic acid

2-chloro-6-fluoro-4-[tri(propan-2-yl)silyloxymethyl]benzoic acid (PubChem CID 167729506) has the molecular formula C17H26ClFO3Si and a molecular weight of 360.93 g/mol. Its IUPAC name is 2-chloro-6-fluoro-4-[tri(propan-2-yl)silyloxymethyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-6-fluoro-4-[tri(propan-2-yl)silyloxymethyl]benzoic acid
PubChem CID167729506
Molecular FormulaC17H26ClFO3Si
Molecular Weight360.93 g/mol
Exact Mass360.13
IUPAC Name2-chloro-6-fluoro-4-[tri(propan-2-yl)silyloxymethyl]benzoic acid
SMILESCC(C)[Si](OCc1cc(F)c(C(=O)O)c(Cl)c1)(C(C)C)C(C)C
InChIInChI=1S/C17H26ClFO3Si/c1-10(2)23(11(3)4,12(5)6)22-9-13-7-14(18)16(17(20)21)15(19)8-13/h7-8,10-12H,9H2,1-6H3,(H,20,21)
InChIKeyMAKWMZBMBKNECZ-UHFFFAOYSA-N
XLogP5.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.93
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-4-[tri(propan-2-yl)silyloxymethyl]benzoic acid?
The IUPAC name of 2-chloro-6-fluoro-4-[tri(propan-2-yl)silyloxymethyl]benzoic acid (CID 167729506) is 2-chloro-6-fluoro-4-[tri(propan-2-yl)silyloxymethyl]benzoic acid.
What is the SMILES notation for 2-chloro-6-fluoro-4-[tri(propan-2-yl)silyloxymethyl]benzoic acid?
The canonical SMILES for 2-chloro-6-fluoro-4-[tri(propan-2-yl)silyloxymethyl]benzoic acid is CC(C)[Si](OCc1cc(F)c(C(=O)O)c(Cl)c1)(C(C)C)C(C)C.
What is the InChIKey of 2-chloro-6-fluoro-4-[tri(propan-2-yl)silyloxymethyl]benzoic acid?
The InChIKey is MAKWMZBMBKNECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClFO3Si/c1-10(2)23(11(3)4,12(5)6)22-9-13-7-14(18)16(17(20)21)15(19)8-13/h7-8,10-12H,9H2,1-6H3,(H,20,21).
What are the key properties of 2-chloro-6-fluoro-4-[tri(propan-2-yl)silyloxymethyl]benzoic acid?
2-chloro-6-fluoro-4-[tri(propan-2-yl)silyloxymethyl]benzoic acid has a molecular weight of 360.93 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-4-[tri(propan-2-yl)silyloxymethyl]benzoic acid is sourced from PubChem (CID 167729506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).