sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-methylphenyl]acetate

C16H13ClNNaO3 — CID 23711000

IUPACsodium 2-[2-amino-3-(4-chlorobenzoyl)-5-methylphenyl]acetate
SMILESCc1cc(CC(=O)[O-])c(N)c(C(=O)c2ccc(Cl)cc2)c1.[Na+]
InChIInChI=1S/C16H14ClNO3.Na/c1-9-6-11(8-14(19)20)15(18)13(7-9)16(21)10-2-4-12(17)5-3-10;/h2-7H,8,18H2,1H3,(H,19,20);/q;+1/p-1
InChIKeyWNCLIUXXSKAOND-UHFFFAOYSA-M
MW325.73 g/mol
LogP-1.24
Rot. Bonds4

About sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-methylphenyl]acetate

sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-methylphenyl]acetate (PubChem CID 23711000) has the molecular formula C16H13ClNNaO3 and a molecular weight of 325.73 g/mol. Its IUPAC name is sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-methylphenyl]acetate.

Molecular Properties

Compound Namesodium 2-[2-amino-3-(4-chlorobenzoyl)-5-methylphenyl]acetate
PubChem CID23711000
Molecular FormulaC16H13ClNNaO3
Molecular Weight325.73 g/mol
Exact Mass325.05
IUPAC Namesodium 2-[2-amino-3-(4-chlorobenzoyl)-5-methylphenyl]acetate
SMILESCc1cc(CC(=O)[O-])c(N)c(C(=O)c2ccc(Cl)cc2)c1.[Na+]
InChIInChI=1S/C16H14ClNO3.Na/c1-9-6-11(8-14(19)20)15(18)13(7-9)16(21)10-2-4-12(17)5-3-10;/h2-7H,8,18H2,1H3,(H,19,20);/q;+1/p-1
InChIKeyWNCLIUXXSKAOND-UHFFFAOYSA-M
XLogP-1.24
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.73
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chlorobenzoyl)-5-methylphenyl]acetate?
The IUPAC name of sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-methylphenyl]acetate (CID 23711000) is sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-methylphenyl]acetate.
What is the SMILES notation for sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-methylphenyl]acetate?
The canonical SMILES for sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-methylphenyl]acetate is Cc1cc(CC(=O)[O-])c(N)c(C(=O)c2ccc(Cl)cc2)c1.[Na+].
What is the InChIKey of sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-methylphenyl]acetate?
The InChIKey is WNCLIUXXSKAOND-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14ClNO3.Na/c1-9-6-11(8-14(19)20)15(18)13(7-9)16(21)10-2-4-12(17)5-3-10;/h2-7H,8,18H2,1H3,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-methylphenyl]acetate?
sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-methylphenyl]acetate has a molecular weight of 325.73 g/mol, XLogP of -1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-methylphenyl]acetate is sourced from PubChem (CID 23711000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).