ethyl (2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxy-3-phenylpropanoate

C18H17Cl2NO4 — CID 1352916

IUPACethyl (2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxy-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](/N=C/c1cc(Cl)cc(Cl)c1O)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H17Cl2NO4/c1-2-25-18(24)15(17(23)11-6-4-3-5-7-11)21-10-12-8-13(19)9-14(20)16(12)22/h3-10,15,17,22-23H,2H2,1H3/b21-10+/t15-,17-/m0/s1
InChIKeyTZVGJHRBPGLYSA-FUYSCZTQSA-N
MW382.24 g/mol
LogP3.78
Rot. Bonds6

About ethyl (2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxy-3-phenylpropanoate

ethyl (2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxy-3-phenylpropanoate (PubChem CID 1352916) has the molecular formula C18H17Cl2NO4 and a molecular weight of 382.24 g/mol. Its IUPAC name is ethyl (2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxy-3-phenylpropanoate
PubChem CID1352916
Molecular FormulaC18H17Cl2NO4
Molecular Weight382.24 g/mol
Exact Mass381.05
IUPAC Nameethyl (2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxy-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](/N=C/c1cc(Cl)cc(Cl)c1O)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H17Cl2NO4/c1-2-25-18(24)15(17(23)11-6-4-3-5-7-11)21-10-12-8-13(19)9-14(20)16(12)22/h3-10,15,17,22-23H,2H2,1H3/b21-10+/t15-,17-/m0/s1
InChIKeyTZVGJHRBPGLYSA-FUYSCZTQSA-N
XLogP3.78
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid
CID 139074581
(2R)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 136909038
ethyl (2S)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1100533
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-(1-phenylethyl)thiourea
CID 135781426
ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 11333326
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl 2-[(4-chlorophenyl)methylideneamino]-2-phenylacetate
CID 10662075
ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759476
ethyl (2R,3S)-2-(4-chlorophenoxy)-3-hydroxy-3-phenylpropanoate
CID 23249797
2,4-dichloro-6-[[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]iminomethyl]phenol
CID 135758405
2,4-dichloro-6-[(E)-hydrazinylidenemethyl]phenol
CID 135445572
[(2S,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]azanium
CID 7321538

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxy-3-phenylpropanoate?
The IUPAC name of ethyl (2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxy-3-phenylpropanoate (CID 1352916) is ethyl (2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxy-3-phenylpropanoate?
The canonical SMILES for ethyl (2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxy-3-phenylpropanoate is CCOC(=O)[C@@H](/N=C/c1cc(Cl)cc(Cl)c1O)[C@@H](O)c1ccccc1.
What is the InChIKey of ethyl (2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxy-3-phenylpropanoate?
The InChIKey is TZVGJHRBPGLYSA-FUYSCZTQSA-N. The full InChI is InChI=1S/C18H17Cl2NO4/c1-2-25-18(24)15(17(23)11-6-4-3-5-7-11)21-10-12-8-13(19)9-14(20)16(12)22/h3-10,15,17,22-23H,2H2,1H3/b21-10+/t15-,17-/m0/s1.
What are the key properties of ethyl (2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxy-3-phenylpropanoate?
ethyl (2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxy-3-phenylpropanoate has a molecular weight of 382.24 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 1352916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).