dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioate

C14H12ClK2NO4 — CID 127037046

IUPACdipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioate
SMILESO=C([O-])CC[C@H](/N=C/C=C/c1ccc(Cl)cc1)C(=O)[O-].[K+].[K+]
InChIInChI=1S/C14H14ClNO4.2K/c15-11-5-3-10(4-6-11)2-1-9-16-12(14(19)20)7-8-13(17)18;;/h1-6,9,12H,7-8H2,(H,17,18)(H,19,20);;/q;2*+1/p-2/b2-1+,16-9+;;/t12-;;/m0../s1
InChIKeyALTYKZOZMMRLNC-DPCJCBSBSA-L
MW371.90 g/mol
LogP-5.92
Rot. Bonds7

About dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioate

dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioate (PubChem CID 127037046) has the molecular formula C14H12ClK2NO4 and a molecular weight of 371.90 g/mol. Its IUPAC name is dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioate.

Molecular Properties

Compound Namedipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioate
PubChem CID127037046
Molecular FormulaC14H12ClK2NO4
Molecular Weight371.90 g/mol
Exact Mass370.97
IUPAC Namedipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioate
SMILESO=C([O-])CC[C@H](/N=C/C=C/c1ccc(Cl)cc1)C(=O)[O-].[K+].[K+]
InChIInChI=1S/C14H14ClNO4.2K/c15-11-5-3-10(4-6-11)2-1-9-16-12(14(19)20)7-8-13(17)18;;/h1-6,9,12H,7-8H2,(H,17,18)(H,19,20);;/q;2*+1/p-2/b2-1+,16-9+;;/t12-;;/m0../s1
InChIKeyALTYKZOZMMRLNC-DPCJCBSBSA-L
XLogP-5.92
TPSA92.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.90
LogP ≤ 5-5.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioate 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 dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioate?
The IUPAC name of dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioate (CID 127037046) is dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioate.
What is the SMILES notation for dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioate?
The canonical SMILES for dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioate is O=C([O-])CC[C@H](/N=C/C=C/c1ccc(Cl)cc1)C(=O)[O-].[K+].[K+].
What is the InChIKey of dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioate?
The InChIKey is ALTYKZOZMMRLNC-DPCJCBSBSA-L. The full InChI is InChI=1S/C14H14ClNO4.2K/c15-11-5-3-10(4-6-11)2-1-9-16-12(14(19)20)7-8-13(17)18;;/h1-6,9,12H,7-8H2,(H,17,18)(H,19,20);;/q;2*+1/p-2/b2-1+,16-9+;;/t12-;;/m0../s1.
What are the key properties of dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioate?
dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioate has a molecular weight of 371.90 g/mol, XLogP of -5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioate is sourced from PubChem (CID 127037046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).