2-carboxyphenolate;2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate

C20H20N2O6 — CID 127036653

IUPAC2-carboxyphenolate;2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate
SMILESC[n+]1ccn(CCOC(=O)c2ccccc2O)c1.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C13H14N2O3.C7H6O3/c1-14-6-7-15(10-14)8-9-18-13(17)11-4-2-3-5-12(11)16;8-6-4-2-1-3-5(6)7(9)10/h2-7,10H,8-9H2,1H3;1-4,8H,(H,9,10)
InChIKeyPZPPDTDJJXHEBJ-UHFFFAOYSA-N
MW384.39 g/mol
LogP1.33
Rot. Bonds5

About 2-carboxyphenolate;2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate

2-carboxyphenolate;2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate (PubChem CID 127036653) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is 2-carboxyphenolate;2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate.

Molecular Properties

Compound Name2-carboxyphenolate;2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate
PubChem CID127036653
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name2-carboxyphenolate;2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate
SMILESC[n+]1ccn(CCOC(=O)c2ccccc2O)c1.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C13H14N2O3.C7H6O3/c1-14-6-7-15(10-14)8-9-18-13(17)11-4-2-3-5-12(11)16;8-6-4-2-1-3-5(6)7(9)10/h2-7,10H,8-9H2,1H3;1-4,8H,(H,9,10)
InChIKeyPZPPDTDJJXHEBJ-UHFFFAOYSA-N
XLogP1.33
TPSA115.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-carboxyphenolate;2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-carboxyphenolate;2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate?
The IUPAC name of 2-carboxyphenolate;2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate (CID 127036653) is 2-carboxyphenolate;2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate.
What is the SMILES notation for 2-carboxyphenolate;2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate?
The canonical SMILES for 2-carboxyphenolate;2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate is C[n+]1ccn(CCOC(=O)c2ccccc2O)c1.O=C(O)c1ccccc1[O-].
What is the InChIKey of 2-carboxyphenolate;2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate?
The InChIKey is PZPPDTDJJXHEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3.C7H6O3/c1-14-6-7-15(10-14)8-9-18-13(17)11-4-2-3-5-12(11)16;8-6-4-2-1-3-5(6)7(9)10/h2-7,10H,8-9H2,1H3;1-4,8H,(H,9,10).
What are the key properties of 2-carboxyphenolate;2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate?
2-carboxyphenolate;2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate has a molecular weight of 384.39 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyphenolate;2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate is sourced from PubChem (CID 127036653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).