2-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropoxy)acetic acid

C12H15FO5 — CID 83224437

IUPAC2-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropoxy)acetic acid
SMILESCOc1ccc(C(OCCCO)C(=O)O)cc1F
InChIInChI=1S/C12H15FO5/c1-17-10-4-3-8(7-9(10)13)11(12(15)16)18-6-2-5-14/h3-4,7,11,14H,2,5-6H2,1H3,(H,15,16)
InChIKeyKGODOEBCSSYCFF-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.36
Rot. Bonds7

About 2-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropoxy)acetic acid

2-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropoxy)acetic acid (PubChem CID 83224437) has the molecular formula C12H15FO5 and a molecular weight of 258.24 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropoxy)acetic acid.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropoxy)acetic acid
PubChem CID83224437
Molecular FormulaC12H15FO5
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Name2-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropoxy)acetic acid
SMILESCOc1ccc(C(OCCCO)C(=O)O)cc1F
InChIInChI=1S/C12H15FO5/c1-17-10-4-3-8(7-9(10)13)11(12(15)16)18-6-2-5-14/h3-4,7,11,14H,2,5-6H2,1H3,(H,15,16)
InChIKeyKGODOEBCSSYCFF-UHFFFAOYSA-N
XLogP1.36
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-4-fluorophenyl)-2-(3-hydroxypropoxy)acetic acid
CID 83224161
1-(3-fluoro-4-methoxyphenyl)pentane-1,5-diol
CID 112509946
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104
1-(3-fluoro-4-methoxyphenyl)-1-propoxypentan-2-one
CID 83225657
2-(4-ethylphenyl)-2-(3-hydroxypropoxy)acetic acid
CID 83223895
4-amino-4-(3-fluoro-4-methoxyphenyl)butan-1-ol
CID 116861391
3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 82394258
2-(3-hydroxypropoxy)-2-(4-phenylphenyl)acetic acid
CID 103378054
2-(3,5-dichlorophenyl)-2-(3-hydroxypropoxy)acetic acid
CID 83224723
2-(3-hydroxypropoxy)-2-(2,4,5-trimethylphenyl)acetic acid
CID 114078427
(3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 104941201
2-(3-hydroxypropoxy)-2-(3-propoxyphenyl)acetic acid
CID 103377987

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropoxy)acetic acid?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropoxy)acetic acid (CID 83224437) is 2-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropoxy)acetic acid.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropoxy)acetic acid?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropoxy)acetic acid is COc1ccc(C(OCCCO)C(=O)O)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropoxy)acetic acid?
The InChIKey is KGODOEBCSSYCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO5/c1-17-10-4-3-8(7-9(10)13)11(12(15)16)18-6-2-5-14/h3-4,7,11,14H,2,5-6H2,1H3,(H,15,16).
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropoxy)acetic acid?
2-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropoxy)acetic acid has a molecular weight of 258.24 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropoxy)acetic acid is sourced from PubChem (CID 83224437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).