2-(4-acetyloxy-2,5-difluorophenyl)acetic acid

C10H8F2O4 — CID 166114241

IUPAC2-(4-acetyloxy-2,5-difluorophenyl)acetic acid
SMILESCC(=O)Oc1cc(F)c(CC(=O)O)cc1F
InChIInChI=1S/C10H8F2O4/c1-5(13)16-9-4-7(11)6(2-8(9)12)3-10(14)15/h2,4H,3H2,1H3,(H,14,15)
InChIKeyNAHCGSRHCKOXRR-UHFFFAOYSA-N
MW230.17 g/mol
LogP1.52
Rot. Bonds3

About 2-(4-acetyloxy-2,5-difluorophenyl)acetic acid

2-(4-acetyloxy-2,5-difluorophenyl)acetic acid (PubChem CID 166114241) has the molecular formula C10H8F2O4 and a molecular weight of 230.17 g/mol. Its IUPAC name is 2-(4-acetyloxy-2,5-difluorophenyl)acetic acid.

Molecular Properties

Compound Name2-(4-acetyloxy-2,5-difluorophenyl)acetic acid
PubChem CID166114241
Molecular FormulaC10H8F2O4
Molecular Weight230.17 g/mol
Exact Mass230.04
IUPAC Name2-(4-acetyloxy-2,5-difluorophenyl)acetic acid
SMILESCC(=O)Oc1cc(F)c(CC(=O)O)cc1F
InChIInChI=1S/C10H8F2O4/c1-5(13)16-9-4-7(11)6(2-8(9)12)3-10(14)15/h2,4H,3H2,1H3,(H,14,15)
InChIKeyNAHCGSRHCKOXRR-UHFFFAOYSA-N
XLogP1.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.17
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-fluoro-4,5-dihydroxyphenyl) acetate
CID 91585286
2-(5-chloro-2-fluoro-4-methoxyphenyl)acetic acid
CID 56840543
2-[2-fluoro-4-methoxy-5-(methoxymethyl)phenyl]acetic acid
CID 117328325
2-(5-ethyl-2,4-difluorophenyl)acetic acid
CID 117289054
2-(2-fluoro-4-methoxy-5-propan-2-yloxyphenyl)acetic acid
CID 117357480
(2,4-difluoro-5-nitrophenyl) acetate
CID 174766654
2-(4-ethoxycarbonyl-2,5-difluorophenyl)acetic acid
CID 10444484
[5-(aminomethyl)-2-fluorophenyl] acetate
CID 174670603
3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
CID 115163429
2-[4-(difluoromethoxy)-5-fluoro-2-methylphenyl]acetic acid
CID 171031868
2-(5-fluoro-2-methoxy-4-methylphenyl)acetic acid
CID 84668061
2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetic acid
CID 112518457

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyloxy-2,5-difluorophenyl)acetic acid?
The IUPAC name of 2-(4-acetyloxy-2,5-difluorophenyl)acetic acid (CID 166114241) is 2-(4-acetyloxy-2,5-difluorophenyl)acetic acid.
What is the SMILES notation for 2-(4-acetyloxy-2,5-difluorophenyl)acetic acid?
The canonical SMILES for 2-(4-acetyloxy-2,5-difluorophenyl)acetic acid is CC(=O)Oc1cc(F)c(CC(=O)O)cc1F.
What is the InChIKey of 2-(4-acetyloxy-2,5-difluorophenyl)acetic acid?
The InChIKey is NAHCGSRHCKOXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O4/c1-5(13)16-9-4-7(11)6(2-8(9)12)3-10(14)15/h2,4H,3H2,1H3,(H,14,15).
What are the key properties of 2-(4-acetyloxy-2,5-difluorophenyl)acetic acid?
2-(4-acetyloxy-2,5-difluorophenyl)acetic acid has a molecular weight of 230.17 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyloxy-2,5-difluorophenyl)acetic acid is sourced from PubChem (CID 166114241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).