sodium 2-[2-amino-3-(4-methoxybenzoyl)phenyl]acetate

C16H14NNaO4 — CID 23710986

IUPACsodium 2-[2-amino-3-(4-methoxybenzoyl)phenyl]acetate
SMILESCOc1ccc(C(=O)c2cccc(CC(=O)[O-])c2N)cc1.[Na+]
InChIInChI=1S/C16H15NO4.Na/c1-21-12-7-5-10(6-8-12)16(20)13-4-2-3-11(15(13)17)9-14(18)19;/h2-8H,9,17H2,1H3,(H,18,19);/q;+1/p-1
InChIKeyHJGDSOZCBAYTER-UHFFFAOYSA-M
MW307.28 g/mol
LogP-2.20
Rot. Bonds5

About sodium 2-[2-amino-3-(4-methoxybenzoyl)phenyl]acetate

sodium 2-[2-amino-3-(4-methoxybenzoyl)phenyl]acetate (PubChem CID 23710986) has the molecular formula C16H14NNaO4 and a molecular weight of 307.28 g/mol. Its IUPAC name is sodium 2-[2-amino-3-(4-methoxybenzoyl)phenyl]acetate.

Molecular Properties

Compound Namesodium 2-[2-amino-3-(4-methoxybenzoyl)phenyl]acetate
PubChem CID23710986
Molecular FormulaC16H14NNaO4
Molecular Weight307.28 g/mol
Exact Mass307.08
IUPAC Namesodium 2-[2-amino-3-(4-methoxybenzoyl)phenyl]acetate
SMILESCOc1ccc(C(=O)c2cccc(CC(=O)[O-])c2N)cc1.[Na+]
InChIInChI=1S/C16H15NO4.Na/c1-21-12-7-5-10(6-8-12)16(20)13-4-2-3-11(15(13)17)9-14(18)19;/h2-8H,9,17H2,1H3,(H,18,19);/q;+1/p-1
InChIKeyHJGDSOZCBAYTER-UHFFFAOYSA-M
XLogP-2.20
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 5-2.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-amino-3-(4-methoxybenzoyl)phenyl]acetate?
The IUPAC name of sodium 2-[2-amino-3-(4-methoxybenzoyl)phenyl]acetate (CID 23710986) is sodium 2-[2-amino-3-(4-methoxybenzoyl)phenyl]acetate.
What is the SMILES notation for sodium 2-[2-amino-3-(4-methoxybenzoyl)phenyl]acetate?
The canonical SMILES for sodium 2-[2-amino-3-(4-methoxybenzoyl)phenyl]acetate is COc1ccc(C(=O)c2cccc(CC(=O)[O-])c2N)cc1.[Na+].
What is the InChIKey of sodium 2-[2-amino-3-(4-methoxybenzoyl)phenyl]acetate?
The InChIKey is HJGDSOZCBAYTER-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15NO4.Na/c1-21-12-7-5-10(6-8-12)16(20)13-4-2-3-11(15(13)17)9-14(18)19;/h2-8H,9,17H2,1H3,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 2-[2-amino-3-(4-methoxybenzoyl)phenyl]acetate?
sodium 2-[2-amino-3-(4-methoxybenzoyl)phenyl]acetate has a molecular weight of 307.28 g/mol, XLogP of -2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-amino-3-(4-methoxybenzoyl)phenyl]acetate is sourced from PubChem (CID 23710986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).