2-acetyloxy-6-fluoro-4-methoxybenzoic acid

C10H9FO5 — CID 18183431

IUPAC2-acetyloxy-6-fluoro-4-methoxybenzoic acid
SMILESCOc1cc(F)c(C(=O)O)c(OC(C)=O)c1
InChIInChI=1S/C10H9FO5/c1-5(12)16-8-4-6(15-2)3-7(11)9(8)10(13)14/h3-4H,1-2H3,(H,13,14)
InChIKeyTVMUYPQGRMOLSE-UHFFFAOYSA-N
MW228.17 g/mol
LogP1.46
Rot. Bonds3

About 2-acetyloxy-6-fluoro-4-methoxybenzoic acid

2-acetyloxy-6-fluoro-4-methoxybenzoic acid (PubChem CID 18183431) has the molecular formula C10H9FO5 and a molecular weight of 228.17 g/mol. Its IUPAC name is 2-acetyloxy-6-fluoro-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-acetyloxy-6-fluoro-4-methoxybenzoic acid
PubChem CID18183431
Molecular FormulaC10H9FO5
Molecular Weight228.17 g/mol
Exact Mass228.04
IUPAC Name2-acetyloxy-6-fluoro-4-methoxybenzoic acid
SMILESCOc1cc(F)c(C(=O)O)c(OC(C)=O)c1
InChIInChI=1S/C10H9FO5/c1-5(12)16-8-4-6(15-2)3-7(11)9(8)10(13)14/h3-4H,1-2H3,(H,13,14)
InChIKeyTVMUYPQGRMOLSE-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

1-(2-fluoro-4-methoxy-6-methylphenyl)ethanone
CID 171014376
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
4-chloro-2-fluoro-6-methoxybenzoic acid
CID 53399475
3-acetyloxy-5-fluoro-4-methoxybenzoic acid
CID 67076728
(2,6-difluoro-4-methoxyphenyl)-(4-methylphenyl)methanone
CID 54880508
ethyl 2-fluoro-4,6-dimethoxybenzoate
CID 134644513
(2,6-difluoro-4-methoxyphenyl)-(3,4,5-trifluorophenyl)methanone
CID 63187510
2-(2,6-difluoro-4-methoxyphenyl)-6-fluorobenzoic acid
CID 114560379
(2-acetyl-3,5-dimethoxyphenyl) 2-methylprop-2-enoate
CID 86087560
1,3,5-triazin-2-yl 2-fluoro-4,6-dimethoxybenzoate
CID 175448171
[2-[3,5-dimethoxy-4-(2,4,6-trimethoxyphenyl)phenoxy]-3,5-dimethoxyphenyl] acetate
CID 163099880
2-bromo-1-(2,6-difluoro-4-methoxyphenyl)propan-1-one
CID 18967825

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-6-fluoro-4-methoxybenzoic acid?
The IUPAC name of 2-acetyloxy-6-fluoro-4-methoxybenzoic acid (CID 18183431) is 2-acetyloxy-6-fluoro-4-methoxybenzoic acid.
What is the SMILES notation for 2-acetyloxy-6-fluoro-4-methoxybenzoic acid?
The canonical SMILES for 2-acetyloxy-6-fluoro-4-methoxybenzoic acid is COc1cc(F)c(C(=O)O)c(OC(C)=O)c1.
What is the InChIKey of 2-acetyloxy-6-fluoro-4-methoxybenzoic acid?
The InChIKey is TVMUYPQGRMOLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO5/c1-5(12)16-8-4-6(15-2)3-7(11)9(8)10(13)14/h3-4H,1-2H3,(H,13,14).
What are the key properties of 2-acetyloxy-6-fluoro-4-methoxybenzoic acid?
2-acetyloxy-6-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 2-acetyloxy-6-fluoro-4-methoxybenzoic acid is sourced from PubChem (CID 18183431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).