2-[2-[2-[2-(2-hydroxybenzoyl)oxyphenyl]acetyl]oxybenzoyl]oxybenzoic acid

C29H20O9 — CID 123849287

IUPAC2-[2-[2-[2-(2-hydroxybenzoyl)oxyphenyl]acetyl]oxybenzoyl]oxybenzoic acid
SMILESO=C(Cc1ccccc1OC(=O)c1ccccc1O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C29H20O9/c30-22-13-5-2-10-19(22)28(34)37-23-14-6-1-9-18(23)17-26(31)36-25-16-8-4-12-21(25)29(35)38-24-15-7-3-11-20(24)27(32)33/h1-16,30H,17H2,(H,32,33)
InChIKeyLFDIGOMDSXFLDN-UHFFFAOYSA-N
MW512.47 g/mol
LogP4.68
Rot. Bonds8

About 2-[2-[2-[2-(2-hydroxybenzoyl)oxyphenyl]acetyl]oxybenzoyl]oxybenzoic acid

2-[2-[2-[2-(2-hydroxybenzoyl)oxyphenyl]acetyl]oxybenzoyl]oxybenzoic acid (PubChem CID 123849287) has the molecular formula C29H20O9 and a molecular weight of 512.47 g/mol. Its IUPAC name is 2-[2-[2-[2-(2-hydroxybenzoyl)oxyphenyl]acetyl]oxybenzoyl]oxybenzoic acid.

Molecular Properties

Compound Name2-[2-[2-[2-(2-hydroxybenzoyl)oxyphenyl]acetyl]oxybenzoyl]oxybenzoic acid
PubChem CID123849287
Molecular FormulaC29H20O9
Molecular Weight512.47 g/mol
Exact Mass512.11
IUPAC Name2-[2-[2-[2-(2-hydroxybenzoyl)oxyphenyl]acetyl]oxybenzoyl]oxybenzoic acid
SMILESO=C(Cc1ccccc1OC(=O)c1ccccc1O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C29H20O9/c30-22-13-5-2-10-19(22)28(34)37-23-14-6-1-9-18(23)17-26(31)36-25-16-8-4-12-21(25)29(35)38-24-15-7-3-11-20(24)27(32)33/h1-16,30H,17H2,(H,32,33)
InChIKeyLFDIGOMDSXFLDN-UHFFFAOYSA-N
XLogP4.68
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.47
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxy-4-oxobutanoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoic acid
CID 174418504
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
3-(2-hydroxybenzoyl)oxy-2-methylbenzoic acid
CID 129189954
2-(5-chloro-2-hydroxybenzoyl)oxybenzoic acid
CID 54253001
[2-(2-hydroxyethoxycarbonyl)phenyl] 2-hydroxybenzoate
CID 59101861
2-(naphthalene-1-carbonyloxy)benzoic acid
CID 54147008
sodium 2-(2-hydroxybenzoyl)oxybenzoate
CID 23662396
[2-(3-methyl-2-methylidenebutyl)phenyl] 2-acetyloxybenzoate
CID 165014621
naphthalen-1-yl 2-hydroxybenzoate
CID 504536
2-(2-hydroxy-3-methylbenzoyl)oxybenzoic acid
CID 56975164
N,N-diethylethanamine;(2-methoxycarbonylphenyl) 2-hydroxybenzoate
CID 69490317
2-(2-pentoxybenzoyl)oxybenzoic acid
CID 54855144

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(2-hydroxybenzoyl)oxyphenyl]acetyl]oxybenzoyl]oxybenzoic acid?
The IUPAC name of 2-[2-[2-[2-(2-hydroxybenzoyl)oxyphenyl]acetyl]oxybenzoyl]oxybenzoic acid (CID 123849287) is 2-[2-[2-[2-(2-hydroxybenzoyl)oxyphenyl]acetyl]oxybenzoyl]oxybenzoic acid.
What is the SMILES notation for 2-[2-[2-[2-(2-hydroxybenzoyl)oxyphenyl]acetyl]oxybenzoyl]oxybenzoic acid?
The canonical SMILES for 2-[2-[2-[2-(2-hydroxybenzoyl)oxyphenyl]acetyl]oxybenzoyl]oxybenzoic acid is O=C(Cc1ccccc1OC(=O)c1ccccc1O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[2-[2-(2-hydroxybenzoyl)oxyphenyl]acetyl]oxybenzoyl]oxybenzoic acid?
The InChIKey is LFDIGOMDSXFLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20O9/c30-22-13-5-2-10-19(22)28(34)37-23-14-6-1-9-18(23)17-26(31)36-25-16-8-4-12-21(25)29(35)38-24-15-7-3-11-20(24)27(32)33/h1-16,30H,17H2,(H,32,33).
What are the key properties of 2-[2-[2-[2-(2-hydroxybenzoyl)oxyphenyl]acetyl]oxybenzoyl]oxybenzoic acid?
2-[2-[2-[2-(2-hydroxybenzoyl)oxyphenyl]acetyl]oxybenzoyl]oxybenzoic acid has a molecular weight of 512.47 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(2-hydroxybenzoyl)oxyphenyl]acetyl]oxybenzoyl]oxybenzoic acid is sourced from PubChem (CID 123849287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).