4-[2-fluoro-4-(methoxymethoxy)phenyl]but-3-enoic acid

C12H13FO4 — CID 170484049

IUPAC4-[2-fluoro-4-(methoxymethoxy)phenyl]but-3-enoic acid
SMILESCOCOc1ccc(C=CCC(=O)O)c(F)c1
InChIInChI=1S/C12H13FO4/c1-16-8-17-10-6-5-9(11(13)7-10)3-2-4-12(14)15/h2-3,5-7H,4,8H2,1H3,(H,14,15)
InChIKeyIOLVEFYXBPOSKU-UHFFFAOYSA-N
MW240.23 g/mol
LogP2.30
Rot. Bonds6

About 4-[2-fluoro-4-(methoxymethoxy)phenyl]but-3-enoic acid

4-[2-fluoro-4-(methoxymethoxy)phenyl]but-3-enoic acid (PubChem CID 170484049) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is 4-[2-fluoro-4-(methoxymethoxy)phenyl]but-3-enoic acid.

Molecular Properties

Compound Name4-[2-fluoro-4-(methoxymethoxy)phenyl]but-3-enoic acid
PubChem CID170484049
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Name4-[2-fluoro-4-(methoxymethoxy)phenyl]but-3-enoic acid
SMILESCOCOc1ccc(C=CCC(=O)O)c(F)c1
InChIInChI=1S/C12H13FO4/c1-16-8-17-10-6-5-9(11(13)7-10)3-2-4-12(14)15/h2-3,5-7H,4,8H2,1H3,(H,14,15)
InChIKeyIOLVEFYXBPOSKU-UHFFFAOYSA-N
XLogP2.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-2-fluorophenyl)but-3-enoic acid
CID 170483256
1-[2-fluoro-4-(methoxymethoxy)phenyl]ethanone
CID 22363866
methyl (E)-4-(2,4-difluorophenyl)but-3-enoate
CID 165430996
4-(2,3,4-trifluorophenyl)but-3-enoic acid
CID 170483379
(E)-4-(2,5-difluorophenyl)but-3-enoic acid
CID 82282110
2-fluoro-4-(methoxymethoxy)-1-methylbenzene
CID 54289403
4-(2-methoxy-3-pyridinyl)but-3-enoic acid
CID 170483350
4-(2-chloro-5-methoxyphenyl)but-3-enoic acid
CID 85222099
3-(4-ethoxy-2-fluorophenyl)prop-2-en-1-amine
CID 169463810
(1R)-1-[2-fluoro-4-(methoxymethoxy)phenyl]ethanol
CID 107720039
4-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enoic acid
CID 170484378
4-(4-ethoxy-2-fluorophenyl)but-3-ene-1-thiol
CID 170478614

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-(methoxymethoxy)phenyl]but-3-enoic acid?
The IUPAC name of 4-[2-fluoro-4-(methoxymethoxy)phenyl]but-3-enoic acid (CID 170484049) is 4-[2-fluoro-4-(methoxymethoxy)phenyl]but-3-enoic acid.
What is the SMILES notation for 4-[2-fluoro-4-(methoxymethoxy)phenyl]but-3-enoic acid?
The canonical SMILES for 4-[2-fluoro-4-(methoxymethoxy)phenyl]but-3-enoic acid is COCOc1ccc(C=CCC(=O)O)c(F)c1.
What is the InChIKey of 4-[2-fluoro-4-(methoxymethoxy)phenyl]but-3-enoic acid?
The InChIKey is IOLVEFYXBPOSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4/c1-16-8-17-10-6-5-9(11(13)7-10)3-2-4-12(14)15/h2-3,5-7H,4,8H2,1H3,(H,14,15).
What are the key properties of 4-[2-fluoro-4-(methoxymethoxy)phenyl]but-3-enoic acid?
4-[2-fluoro-4-(methoxymethoxy)phenyl]but-3-enoic acid has a molecular weight of 240.23 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-(methoxymethoxy)phenyl]but-3-enoic acid is sourced from PubChem (CID 170484049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).