3-acetyloxy-5-fluoro-4-methoxybenzoic acid

C10H9FO5 — CID 67076728

IUPAC3-acetyloxy-5-fluoro-4-methoxybenzoic acid
SMILESCOc1c(F)cc(C(=O)O)cc1OC(C)=O
InChIInChI=1S/C10H9FO5/c1-5(12)16-8-4-6(10(13)14)3-7(11)9(8)15-2/h3-4H,1-2H3,(H,13,14)
InChIKeyKZBWQCOKCLZJNM-UHFFFAOYSA-N
MW228.17 g/mol
LogP1.46
Rot. Bonds3

About 3-acetyloxy-5-fluoro-4-methoxybenzoic acid

3-acetyloxy-5-fluoro-4-methoxybenzoic acid (PubChem CID 67076728) has the molecular formula C10H9FO5 and a molecular weight of 228.17 g/mol. Its IUPAC name is 3-acetyloxy-5-fluoro-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-acetyloxy-5-fluoro-4-methoxybenzoic acid
PubChem CID67076728
Molecular FormulaC10H9FO5
Molecular Weight228.17 g/mol
Exact Mass228.04
IUPAC Name3-acetyloxy-5-fluoro-4-methoxybenzoic acid
SMILESCOc1c(F)cc(C(=O)O)cc1OC(C)=O
InChIInChI=1S/C10H9FO5/c1-5(12)16-8-4-6(10(13)14)3-7(11)9(8)15-2/h3-4H,1-2H3,(H,13,14)
InChIKeyKZBWQCOKCLZJNM-UHFFFAOYSA-N
XLogP1.46
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-acetyloxy-3,5-difluorobenzoic acid
CID 139998591
3-acetyloxy-5-amino-4-methoxybenzoic acid;hydrochloride
CID 131859893
methyl 3,5-diacetyloxy-4-methoxybenzoate
CID 139070883
1-(3,5-difluoro-4-methoxyphenyl)ethanone
CID 2736983
3-(bromomethyl)-5-fluoro-4-methoxybenzoic acid
CID 171024750
3,5-difluoro-4-(trifluoromethoxy)benzoic acid
CID 56973642
4-(1-carboxyethoxy)-3,5-difluorobenzoic acid
CID 79892067
2-acetyloxy-6-fluoro-4-methoxybenzoic acid
CID 18183431
4-carboxy-2,6-dimethoxyphenolate
CID 54694262
methyl 3,4,5-triacetyloxybenzoate
CID 10924932
[4-fluoro-1-(methoxymethoxy)naphthalen-2-yl] acetate
CID 174532407
4-[2-(dimethylamino)-2-oxoethoxy]-3,5-difluorobenzoic acid
CID 79888631

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-5-fluoro-4-methoxybenzoic acid?
The IUPAC name of 3-acetyloxy-5-fluoro-4-methoxybenzoic acid (CID 67076728) is 3-acetyloxy-5-fluoro-4-methoxybenzoic acid.
What is the SMILES notation for 3-acetyloxy-5-fluoro-4-methoxybenzoic acid?
The canonical SMILES for 3-acetyloxy-5-fluoro-4-methoxybenzoic acid is COc1c(F)cc(C(=O)O)cc1OC(C)=O.
What is the InChIKey of 3-acetyloxy-5-fluoro-4-methoxybenzoic acid?
The InChIKey is KZBWQCOKCLZJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO5/c1-5(12)16-8-4-6(10(13)14)3-7(11)9(8)15-2/h3-4H,1-2H3,(H,13,14).
What are the key properties of 3-acetyloxy-5-fluoro-4-methoxybenzoic acid?
3-acetyloxy-5-fluoro-4-methoxybenzoic acid has a molecular weight of 228.17 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-5-fluoro-4-methoxybenzoic acid is sourced from PubChem (CID 67076728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).