4-[2-[2-(2-fluoro-1-hydroxyprop-2-enoxy)ethoxy]ethoxy]benzoic acid

C14H17FO6 — CID 129146696

IUPAC4-[2-[2-(2-fluoro-1-hydroxyprop-2-enoxy)ethoxy]ethoxy]benzoic acid
SMILESC=C(F)C(O)OCCOCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H17FO6/c1-10(15)14(18)21-9-7-19-6-8-20-12-4-2-11(3-5-12)13(16)17/h2-5,14,18H,1,6-9H2,(H,16,17)
InChIKeyHJUDFNVFTSWOSM-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.60
Rot. Bonds10

About 4-[2-[2-(2-fluoro-1-hydroxyprop-2-enoxy)ethoxy]ethoxy]benzoic acid

4-[2-[2-(2-fluoro-1-hydroxyprop-2-enoxy)ethoxy]ethoxy]benzoic acid (PubChem CID 129146696) has the molecular formula C14H17FO6 and a molecular weight of 300.28 g/mol. Its IUPAC name is 4-[2-[2-(2-fluoro-1-hydroxyprop-2-enoxy)ethoxy]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-(2-fluoro-1-hydroxyprop-2-enoxy)ethoxy]ethoxy]benzoic acid
PubChem CID129146696
Molecular FormulaC14H17FO6
Molecular Weight300.28 g/mol
Exact Mass300.10
IUPAC Name4-[2-[2-(2-fluoro-1-hydroxyprop-2-enoxy)ethoxy]ethoxy]benzoic acid
SMILESC=C(F)C(O)OCCOCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H17FO6/c1-10(15)14(18)21-9-7-19-6-8-20-12-4-2-11(3-5-12)13(16)17/h2-5,14,18H,1,6-9H2,(H,16,17)
InChIKeyHJUDFNVFTSWOSM-UHFFFAOYSA-N
XLogP1.60
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]benzoic acid
CID 43532345
4-[2-(4,4,4-trifluorobutoxy)ethoxy]benzoic acid
CID 82788697
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid
CID 58645066
4-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]benzoic acid
CID 103175922
2,4-bis[2-[2-(4-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 86193789
4-(2-phenylmethoxyethoxy)benzoic acid
CID 43532261
4-[2-(4-aminophenoxy)ethoxy]benzoic acid
CID 82147710
4-(2-ethenoxyethoxy)benzoic acid
CID 15390034
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid
CID 86092221
4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxybenzoyl]oxybenzoic acid
CID 171460630

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-fluoro-1-hydroxyprop-2-enoxy)ethoxy]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[2-(2-fluoro-1-hydroxyprop-2-enoxy)ethoxy]ethoxy]benzoic acid (CID 129146696) is 4-[2-[2-(2-fluoro-1-hydroxyprop-2-enoxy)ethoxy]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[2-(2-fluoro-1-hydroxyprop-2-enoxy)ethoxy]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[2-(2-fluoro-1-hydroxyprop-2-enoxy)ethoxy]ethoxy]benzoic acid is C=C(F)C(O)OCCOCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[2-(2-fluoro-1-hydroxyprop-2-enoxy)ethoxy]ethoxy]benzoic acid?
The InChIKey is HJUDFNVFTSWOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO6/c1-10(15)14(18)21-9-7-19-6-8-20-12-4-2-11(3-5-12)13(16)17/h2-5,14,18H,1,6-9H2,(H,16,17).
What are the key properties of 4-[2-[2-(2-fluoro-1-hydroxyprop-2-enoxy)ethoxy]ethoxy]benzoic acid?
4-[2-[2-(2-fluoro-1-hydroxyprop-2-enoxy)ethoxy]ethoxy]benzoic acid has a molecular weight of 300.28 g/mol, XLogP of 1.60, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-fluoro-1-hydroxyprop-2-enoxy)ethoxy]ethoxy]benzoic acid is sourced from PubChem (CID 129146696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).