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

C18H15ClKNO2 — CID 127037388

IUPACpotassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-phenylpropanoate
SMILESO=C([O-])[C@H](Cc1ccccc1)/N=C/C=C/c1ccc(Cl)cc1.[K+]
InChIInChI=1S/C18H16ClNO2.K/c19-16-10-8-14(9-11-16)7-4-12-20-17(18(21)22)13-15-5-2-1-3-6-15;/h1-12,17H,13H2,(H,21,22);/q;+1/p-1/b7-4+,20-12+;/t17-;/m0./s1
InChIKeyPDKWYWUEKLAUQC-CGIVAXKFSA-M
MW351.87 g/mol
LogP-0.21
Rot. Bonds6

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

potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-phenylpropanoate (PubChem CID 127037388) has the molecular formula C18H15ClKNO2 and a molecular weight of 351.87 g/mol. Its IUPAC name is potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namepotassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-phenylpropanoate
PubChem CID127037388
Molecular FormulaC18H15ClKNO2
Molecular Weight351.87 g/mol
Exact Mass351.04
IUPAC Namepotassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-phenylpropanoate
SMILESO=C([O-])[C@H](Cc1ccccc1)/N=C/C=C/c1ccc(Cl)cc1.[K+]
InChIInChI=1S/C18H16ClNO2.K/c19-16-10-8-14(9-11-16)7-4-12-20-17(18(21)22)13-15-5-2-1-3-6-15;/h1-12,17H,13H2,(H,21,22);/q;+1/p-1/b7-4+,20-12+;/t17-;/m0./s1
InChIKeyPDKWYWUEKLAUQC-CGIVAXKFSA-M
XLogP-0.21
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.87
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-12-[(4-chlorophenyl)methylideneamino]octadec-9-enoate
CID 118714911
potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoate
CID 127036237
potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoate
CID 127036368
potassium (2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enylidene]amino]propanoate
CID 127036374
tert-butyl (2R)-2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-2-methylpropanoate
CID 135054809
Methyl 2-{[(4-chlorophenyl)methylene]amino}-3-phenylpropanoate
CID 2768800
Tert-butyl 2-(benzhydrylideneamino)-3-(4-chlorophenyl)propanoate
CID 21940386
Tert-butyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate
CID 46854504
tert-butyl (2S)-2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)propanoate
CID 16059080
2-[(4-Chlorophenyl)methylideneamino]-3-(2,3-difluoro-4-methylphenyl)-2-methylpropanoic acid
CID 134583858
(2S)-2-[(4-chlorophenyl)methylideneamino]-3-(2,3-difluoro-4-methylphenyl)-2-methylpropanoic acid
CID 134583861
Butyl 2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)propanoate
CID 143399342

Frequently Asked Questions

What is the IUPAC name of potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-phenylpropanoate?
The IUPAC name of potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-phenylpropanoate (CID 127037388) is potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-phenylpropanoate.
What is the SMILES notation for potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-phenylpropanoate?
The canonical SMILES for potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-phenylpropanoate is O=C([O-])[C@H](Cc1ccccc1)/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-phenylpropanoate?
The InChIKey is PDKWYWUEKLAUQC-CGIVAXKFSA-M. The full InChI is InChI=1S/C18H16ClNO2.K/c19-16-10-8-14(9-11-16)7-4-12-20-17(18(21)22)13-15-5-2-1-3-6-15;/h1-12,17H,13H2,(H,21,22);/q;+1/p-1/b7-4+,20-12+;/t17-;/m0./s1.
What are the key properties of potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-phenylpropanoate?
potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-phenylpropanoate has a molecular weight of 351.87 g/mol, XLogP of -0.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-phenylpropanoate is sourced from PubChem (CID 127037388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).