3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid

C18H14O8 — CID 67316168

IUPAC3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)OCCOC(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C18H14O8/c19-15(20)11-4-6-12(7-5-11)17(23)25-8-9-26-18(24)14-3-1-2-13(10-14)16(21)22/h1-7,10H,8-9H2,(H,19,20)(H,21,22)
InChIKeyIFDRERFEJPKCFD-UHFFFAOYSA-N
MW358.30 g/mol
LogP2.10
Rot. Bonds7

About 3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid

3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid (PubChem CID 67316168) has the molecular formula C18H14O8 and a molecular weight of 358.30 g/mol. Its IUPAC name is 3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid
PubChem CID67316168
Molecular FormulaC18H14O8
Molecular Weight358.30 g/mol
Exact Mass358.07
IUPAC Name3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)OCCOC(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C18H14O8/c19-15(20)11-4-6-12(7-5-11)17(23)25-8-9-26-18(24)14-3-1-2-13(10-14)16(21)22/h1-7,10H,8-9H2,(H,19,20)(H,21,22)
InChIKeyIFDRERFEJPKCFD-UHFFFAOYSA-N
XLogP2.10
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
3-(4-carboxybenzoyl)oxycarbonylbenzoic acid
CID 174415332
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 22572510
3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid
CID 57217599
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
3-(2-butoxyethoxycarbonyl)benzoic acid
CID 54097430
3-(3-methylbutoxycarbonyl)benzoic acid;propane
CID 142336643
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid?
The IUPAC name of 3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid (CID 67316168) is 3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid.
What is the SMILES notation for 3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid?
The canonical SMILES for 3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid is O=C(O)c1ccc(C(=O)OCCOC(=O)c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid?
The InChIKey is IFDRERFEJPKCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O8/c19-15(20)11-4-6-12(7-5-11)17(23)25-8-9-26-18(24)14-3-1-2-13(10-14)16(21)22/h1-7,10H,8-9H2,(H,19,20)(H,21,22).
What are the key properties of 3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid?
3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid has a molecular weight of 358.30 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid is sourced from PubChem (CID 67316168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).