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

C15H10ClFNNaO3 — CID 23711005

IUPACsodium 2-[2-amino-3-(4-chlorobenzoyl)-5-fluorophenyl]acetate
SMILESNc1c(CC(=O)[O-])cc(F)cc1C(=O)c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C15H11ClFNO3.Na/c16-10-3-1-8(2-4-10)15(21)12-7-11(17)5-9(14(12)18)6-13(19)20;/h1-5,7H,6,18H2,(H,19,20);/q;+1/p-1
InChIKeyLXVZJYNCJIPXQV-UHFFFAOYSA-M
MW329.69 g/mol
LogP-1.41
Rot. Bonds4

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

sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-fluorophenyl]acetate (PubChem CID 23711005) has the molecular formula C15H10ClFNNaO3 and a molecular weight of 329.69 g/mol. Its IUPAC name is sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-fluorophenyl]acetate.

Molecular Properties

Compound Namesodium 2-[2-amino-3-(4-chlorobenzoyl)-5-fluorophenyl]acetate
PubChem CID23711005
Molecular FormulaC15H10ClFNNaO3
Molecular Weight329.69 g/mol
Exact Mass329.02
IUPAC Namesodium 2-[2-amino-3-(4-chlorobenzoyl)-5-fluorophenyl]acetate
SMILESNc1c(CC(=O)[O-])cc(F)cc1C(=O)c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C15H11ClFNO3.Na/c16-10-3-1-8(2-4-10)15(21)12-7-11(17)5-9(14(12)18)6-13(19)20;/h1-5,7H,6,18H2,(H,19,20);/q;+1/p-1
InChIKeyLXVZJYNCJIPXQV-UHFFFAOYSA-M
XLogP-1.41
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.69
LogP ≤ 5-1.41
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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Related Compounds

sodium 2-[2-amino-3-(4-bromobenzoyl)-5-fluorophenyl]acetate
CID 23711006
sodium 2-[2-amino-3-(4-fluorobenzoyl)phenyl]acetate
CID 23684695
(3-amino-5-fluoro-2-hydroxyphenyl)-(4-chlorophenyl)methanone
CID 13192784
sodium 2-[2-amino-3-(4-iodobenzoyl)phenyl]acetate
CID 23711012
2-(2,5-difluorophenyl)acetate
CID 6951702
2-[2-amino-5-chloro-3-(4-iodobenzoyl)phenyl]acetic acid
CID 13408278
CID 53396336
CID 53396336
2-[2-(4-chlorobenzoyl)-6-fluoro-1H-indol-3-yl]acetate
CID 18542371
(2-amino-3-chlorophenyl)-(4-chlorophenyl)methanone
CID 15634745
bis(4-chlorophenyl)methanone;bis(4-fluorophenyl)methanone
CID 159883474
(2-chloro-4,5-difluorophenyl)-(4-chlorophenyl)methanone
CID 107475645
(4-chlorophenyl)-(4-fluoro-2-hydroxyphenyl)methanone
CID 10399889

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-fluorophenyl]acetate?
The IUPAC name of sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-fluorophenyl]acetate (CID 23711005) is sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-fluorophenyl]acetate.
What is the SMILES notation for sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-fluorophenyl]acetate?
The canonical SMILES for sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-fluorophenyl]acetate is Nc1c(CC(=O)[O-])cc(F)cc1C(=O)c1ccc(Cl)cc1.[Na+].
What is the InChIKey of sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-fluorophenyl]acetate?
The InChIKey is LXVZJYNCJIPXQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11ClFNO3.Na/c16-10-3-1-8(2-4-10)15(21)12-7-11(17)5-9(14(12)18)6-13(19)20;/h1-5,7H,6,18H2,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-fluorophenyl]acetate?
sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-fluorophenyl]acetate has a molecular weight of 329.69 g/mol, XLogP of -1.41, 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-fluorophenyl]acetate is sourced from PubChem (CID 23711005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).