4-(2-fluoro-4-hydroxybutoxy)phthalic acid

C12H13FO6 — CID 174207072

IUPAC4-(2-fluoro-4-hydroxybutoxy)phthalic acid
SMILESO=C(O)c1ccc(OCC(F)CCO)cc1C(=O)O
InChIInChI=1S/C12H13FO6/c13-7(3-4-14)6-19-8-1-2-9(11(15)16)10(5-8)12(17)18/h1-2,5,7,14H,3-4,6H2,(H,15,16)(H,17,18)
InChIKeyVVTKJCGQFADBIU-UHFFFAOYSA-N
MW272.23 g/mol
LogP1.18
Rot. Bonds7

About 4-(2-fluoro-4-hydroxybutoxy)phthalic acid

4-(2-fluoro-4-hydroxybutoxy)phthalic acid (PubChem CID 174207072) has the molecular formula C12H13FO6 and a molecular weight of 272.23 g/mol. Its IUPAC name is 4-(2-fluoro-4-hydroxybutoxy)phthalic acid.

Molecular Properties

Compound Name4-(2-fluoro-4-hydroxybutoxy)phthalic acid
PubChem CID174207072
Molecular FormulaC12H13FO6
Molecular Weight272.23 g/mol
Exact Mass272.07
IUPAC Name4-(2-fluoro-4-hydroxybutoxy)phthalic acid
SMILESO=C(O)c1ccc(OCC(F)CCO)cc1C(=O)O
InChIInChI=1S/C12H13FO6/c13-7(3-4-14)6-19-8-1-2-9(11(15)16)10(5-8)12(17)18/h1-2,5,7,14H,3-4,6H2,(H,15,16)(H,17,18)
InChIKeyVVTKJCGQFADBIU-UHFFFAOYSA-N
XLogP1.18
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(hydroxymethoxy)phthalic acid
CID 59987177
4-(2,2-difluoroethoxy)-2-hydroxybenzoic acid
CID 10242483
4-(3-oxopropoxy)phthalic acid
CID 57222594
5-(2-aminopropoxy)-2-fluorobenzoic acid;hydrochloride
CID 170915770
4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoic acid
CID 67219946
2-fluoro-4-(3-hydroxy-2-methylpropoxy)benzoic acid
CID 107675405
4-(2-aminopropoxy)-2-chlorobenzoic acid
CID 167724006
4-[4-[1-[4-(3,4-dicarboxyphenoxy)phenyl]butyl]phenoxy]phthalic acid
CID 175284259
ethane;4-phenylmethoxyphthalic acid
CID 90802135
2-hydroxy-4-(2-methylpropoxy)benzoic acid
CID 154092894
4-(trifluoromethylsulfonyloxy)phthalic acid
CID 87855598
4-chloro-2-(2,2-difluoroethoxy)benzoic acid
CID 61379224

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-hydroxybutoxy)phthalic acid?
The IUPAC name of 4-(2-fluoro-4-hydroxybutoxy)phthalic acid (CID 174207072) is 4-(2-fluoro-4-hydroxybutoxy)phthalic acid.
What is the SMILES notation for 4-(2-fluoro-4-hydroxybutoxy)phthalic acid?
The canonical SMILES for 4-(2-fluoro-4-hydroxybutoxy)phthalic acid is O=C(O)c1ccc(OCC(F)CCO)cc1C(=O)O.
What is the InChIKey of 4-(2-fluoro-4-hydroxybutoxy)phthalic acid?
The InChIKey is VVTKJCGQFADBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO6/c13-7(3-4-14)6-19-8-1-2-9(11(15)16)10(5-8)12(17)18/h1-2,5,7,14H,3-4,6H2,(H,15,16)(H,17,18).
What are the key properties of 4-(2-fluoro-4-hydroxybutoxy)phthalic acid?
4-(2-fluoro-4-hydroxybutoxy)phthalic acid has a molecular weight of 272.23 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-hydroxybutoxy)phthalic acid is sourced from PubChem (CID 174207072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).