potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-(4-hydroxyphenyl)propanoate

C18H15ClKNO3 — CID 127036373

IUPACpotassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-(4-hydroxyphenyl)propanoate
SMILESO=C([O-])[C@H](Cc1ccc(O)cc1)/N=C/C=C/c1ccc(Cl)cc1.[K+]
InChIInChI=1S/C18H16ClNO3.K/c19-15-7-3-13(4-8-15)2-1-11-20-17(18(22)23)12-14-5-9-16(21)10-6-14;/h1-11,17,21H,12H2,(H,22,23);/q;+1/p-1/b2-1+,20-11+;/t17-;/m0./s1
InChIKeyBPEWNNWTDXHLRP-SBUNPTCBSA-M
MW367.87 g/mol
LogP-0.51
Rot. Bonds6

About potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-(4-hydroxyphenyl)propanoate

potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 127036373) has the molecular formula C18H15ClKNO3 and a molecular weight of 367.87 g/mol. Its IUPAC name is potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namepotassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID127036373
Molecular FormulaC18H15ClKNO3
Molecular Weight367.87 g/mol
Exact Mass367.04
IUPAC Namepotassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-(4-hydroxyphenyl)propanoate
SMILESO=C([O-])[C@H](Cc1ccc(O)cc1)/N=C/C=C/c1ccc(Cl)cc1.[K+]
InChIInChI=1S/C18H16ClNO3.K/c19-15-7-3-13(4-8-15)2-1-11-20-17(18(22)23)12-14-5-9-16(21)10-6-14;/h1-11,17,21H,12H2,(H,22,23);/q;+1/p-1/b2-1+,20-11+;/t17-;/m0./s1
InChIKeyBPEWNNWTDXHLRP-SBUNPTCBSA-M
XLogP-0.51
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.87
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]propanoate
CID 127036372
potassium (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-3-phenylpropanoate
CID 127037387
4-[(E)-2-(4-chlorophenyl)ethenyl]phenol
CID 5376643
(2R)-2-azaniumyl-3-(4-chlorophenyl)propanoate
CID 6918890
(4-chlorophenyl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 14204374
(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide
CID 139195737
2-(4-chlorophenoxy)-3-(4-hydroxyphenyl)propanoic acid
CID 91594906
(E)-3-(4-chlorophenyl)-N-[4-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]prop-2-enamide
CID 15343368
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 110515666
4-[[4-[2-(4-hydroxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione
CID 3007334
tris((2S)-2-amino-3-(4-hydroxyphenyl)propanoate);gold(3+)
CID 173365455
sodium 4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 130429832

Frequently Asked Questions

What is the IUPAC name of potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-(4-hydroxyphenyl)propanoate (CID 127036373) is potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-(4-hydroxyphenyl)propanoate is O=C([O-])[C@H](Cc1ccc(O)cc1)/N=C/C=C/c1ccc(Cl)cc1.[K+].
What is the InChIKey of potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is BPEWNNWTDXHLRP-SBUNPTCBSA-M. The full InChI is InChI=1S/C18H16ClNO3.K/c19-15-7-3-13(4-8-15)2-1-11-20-17(18(22)23)12-14-5-9-16(21)10-6-14;/h1-11,17,21H,12H2,(H,22,23);/q;+1/p-1/b2-1+,20-11+;/t17-;/m0./s1.
What are the key properties of potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-(4-hydroxyphenyl)propanoate?
potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 367.87 g/mol, XLogP of -0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 127036373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).