4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-chloro-5-fluorobenzoic acid

C16H24ClFO4Si — CID 23117203

IUPAC4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-chloro-5-fluorobenzoic acid
SMILESCC(C)(C)[Si](C)(C)OCCCOc1c(F)cc(C(=O)O)cc1Cl
InChIInChI=1S/C16H24ClFO4Si/c1-16(2,3)23(4,5)22-8-6-7-21-14-12(17)9-11(15(19)20)10-13(14)18/h9-10H,6-8H2,1-5H3,(H,19,20)
InChIKeyUDOLGCPXNAJAFF-UHFFFAOYSA-N
MW362.90 g/mol
LogP4.97
Rot. Bonds7

About 4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-chloro-5-fluorobenzoic acid

4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-chloro-5-fluorobenzoic acid (PubChem CID 23117203) has the molecular formula C16H24ClFO4Si and a molecular weight of 362.90 g/mol. Its IUPAC name is 4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-chloro-5-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-chloro-5-fluorobenzoic acid
PubChem CID23117203
Molecular FormulaC16H24ClFO4Si
Molecular Weight362.90 g/mol
Exact Mass362.11
IUPAC Name4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-chloro-5-fluorobenzoic acid
SMILESCC(C)(C)[Si](C)(C)OCCCOc1c(F)cc(C(=O)O)cc1Cl
InChIInChI=1S/C16H24ClFO4Si/c1-16(2,3)23(4,5)22-8-6-7-21-14-12(17)9-11(15(19)20)10-13(14)18/h9-10H,6-8H2,1-5H3,(H,19,20)
InChIKeyUDOLGCPXNAJAFF-UHFFFAOYSA-N
XLogP4.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-chloro-4-ethoxy-5-fluorobenzoic acid
CID 46737656
tert-butyl-[3-(2-chloro-6-fluorophenoxy)propoxy]-dimethylsilane
CID 141107768
tert-butyl-dimethyl-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]silane
CID 18346510
N-[2-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-3,5-dichloro-4-phenylmethoxybenzamide
CID 69233279
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
3,5-difluoro-4-(5-hydroxypentoxy)benzoic acid
CID 114216632
[3,4,5-tris[3-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]methanol
CID 68503107
4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3,5-difluorobenzoic acid
CID 79888562
tert-butyl-[3-(2-chlorophenoxy)propoxy]-dimethylsilane;carbon dioxide
CID 162028338
4-acetyloxy-3,5-difluorobenzoic acid
CID 139998591
3-chloro-4-ethyl-5-fluorobenzoic acid
CID 90066927
3,4-dichloro-5-fluorobenzoic acid
CID 50997844

Frequently Asked Questions

What is the IUPAC name of 4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-chloro-5-fluorobenzoic acid?
The IUPAC name of 4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-chloro-5-fluorobenzoic acid (CID 23117203) is 4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-chloro-5-fluorobenzoic acid.
What is the SMILES notation for 4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-chloro-5-fluorobenzoic acid?
The canonical SMILES for 4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-chloro-5-fluorobenzoic acid is CC(C)(C)[Si](C)(C)OCCCOc1c(F)cc(C(=O)O)cc1Cl.
What is the InChIKey of 4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-chloro-5-fluorobenzoic acid?
The InChIKey is UDOLGCPXNAJAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClFO4Si/c1-16(2,3)23(4,5)22-8-6-7-21-14-12(17)9-11(15(19)20)10-13(14)18/h9-10H,6-8H2,1-5H3,(H,19,20).
What are the key properties of 4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-chloro-5-fluorobenzoic acid?
4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-chloro-5-fluorobenzoic acid has a molecular weight of 362.90 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-chloro-5-fluorobenzoic acid is sourced from PubChem (CID 23117203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).