2-acetyloxy-4-(4-acetyloxy-3-carboxyphenyl)benzoic acid

C18H14O8 — CID 122608425

IUPAC2-acetyloxy-4-(4-acetyloxy-3-carboxyphenyl)benzoic acid
SMILESCC(=O)Oc1cc(-c2ccc(OC(C)=O)c(C(=O)O)c2)ccc1C(=O)O
InChIInChI=1S/C18H14O8/c1-9(19)25-15-6-4-11(7-14(15)18(23)24)12-3-5-13(17(21)22)16(8-12)26-10(2)20/h3-8H,1-2H3,(H,21,22)(H,23,24)
InChIKeyPIONJMSTNLAVEX-UHFFFAOYSA-N
MW358.30 g/mol
LogP2.60
Rot. Bonds5

About 2-acetyloxy-4-(4-acetyloxy-3-carboxyphenyl)benzoic acid

2-acetyloxy-4-(4-acetyloxy-3-carboxyphenyl)benzoic acid (PubChem CID 122608425) has the molecular formula C18H14O8 and a molecular weight of 358.30 g/mol. Its IUPAC name is 2-acetyloxy-4-(4-acetyloxy-3-carboxyphenyl)benzoic acid.

Molecular Properties

Compound Name2-acetyloxy-4-(4-acetyloxy-3-carboxyphenyl)benzoic acid
PubChem CID122608425
Molecular FormulaC18H14O8
Molecular Weight358.30 g/mol
Exact Mass358.07
IUPAC Name2-acetyloxy-4-(4-acetyloxy-3-carboxyphenyl)benzoic acid
SMILESCC(=O)Oc1cc(-c2ccc(OC(C)=O)c(C(=O)O)c2)ccc1C(=O)O
InChIInChI=1S/C18H14O8/c1-9(19)25-15-6-4-11(7-14(15)18(23)24)12-3-5-13(17(21)22)16(8-12)26-10(2)20/h3-8H,1-2H3,(H,21,22)(H,23,24)
InChIKeyPIONJMSTNLAVEX-UHFFFAOYSA-N
XLogP2.60
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-acetyloxy-4-(4-acetyloxy-3-carboxyphenyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetyloxy-5-pyridin-3-ylbenzoic acid
CID 66990214
2-acetyloxy-4-fluorobenzoic acid
CID 15902067
2-acetyloxy-5-aminobenzoic acid
CID 13140652
2-[(2-acetyloxy-5-phenylbenzoyl)amino]-4-phenylbenzoic acid
CID 89038090
2-acetyloxy-5-(2,4-difluorophenyl)benzoic acid
CID 10447030
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
2-acetyloxy-5-(2-fluoro-4-methylphenyl)benzoic acid
CID 142686399
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
[4-(4-acetyloxy-3-aminophenyl)-2-aminophenyl] acetate
CID 172815309
2-(2-acetyloxybenzoyl)oxy-4-aminobenzoic acid
CID 22723938
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-4-(4-acetyloxy-3-carboxyphenyl)benzoic acid?
The IUPAC name of 2-acetyloxy-4-(4-acetyloxy-3-carboxyphenyl)benzoic acid (CID 122608425) is 2-acetyloxy-4-(4-acetyloxy-3-carboxyphenyl)benzoic acid.
What is the SMILES notation for 2-acetyloxy-4-(4-acetyloxy-3-carboxyphenyl)benzoic acid?
The canonical SMILES for 2-acetyloxy-4-(4-acetyloxy-3-carboxyphenyl)benzoic acid is CC(=O)Oc1cc(-c2ccc(OC(C)=O)c(C(=O)O)c2)ccc1C(=O)O.
What is the InChIKey of 2-acetyloxy-4-(4-acetyloxy-3-carboxyphenyl)benzoic acid?
The InChIKey is PIONJMSTNLAVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O8/c1-9(19)25-15-6-4-11(7-14(15)18(23)24)12-3-5-13(17(21)22)16(8-12)26-10(2)20/h3-8H,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-acetyloxy-4-(4-acetyloxy-3-carboxyphenyl)benzoic acid?
2-acetyloxy-4-(4-acetyloxy-3-carboxyphenyl)benzoic acid has a molecular weight of 358.30 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-4-(4-acetyloxy-3-carboxyphenyl)benzoic acid is sourced from PubChem (CID 122608425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).