methyl (3S)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylpropanoate

C18H19NO4 — CID 135618382

IUPACmethyl (3S)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylpropanoate
SMILESCOC(=O)C[C@H](/N=C/c1cccc(OC)c1O)c1ccccc1
InChIInChI=1S/C18H19NO4/c1-22-16-10-6-9-14(18(16)21)12-19-15(11-17(20)23-2)13-7-4-3-5-8-13/h3-10,12,15,21H,11H2,1-2H3/b19-12+/t15-/m0/s1
InChIKeyGLNJRMGEERFCRZ-UZUMKDMXSA-N
MW313.35 g/mol
LogP3.12
Rot. Bonds6

About methyl (3S)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylpropanoate

methyl (3S)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylpropanoate (PubChem CID 135618382) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl (3S)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylpropanoate
PubChem CID135618382
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namemethyl (3S)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylpropanoate
SMILESCOC(=O)C[C@H](/N=C/c1cccc(OC)c1O)c1ccccc1
InChIInChI=1S/C18H19NO4/c1-22-16-10-6-9-14(18(16)21)12-19-15(11-17(20)23-2)13-7-4-3-5-8-13/h3-10,12,15,21H,11H2,1-2H3/b19-12+/t15-/m0/s1
InChIKeyGLNJRMGEERFCRZ-UZUMKDMXSA-N
XLogP3.12
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]iminomethyl]-6-methoxyphenol
CID 136861229
methyl (2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpentanoate
CID 135597963
3-[[(1R,2R)-2-[[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol
CID 177394773
copper;2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylbutanoic acid;hydrate
CID 5255158
N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 135827951
N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide
CID 3105356
N'-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 136802239
2-[(E)-[(E)-(2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]methyl]-6-methoxyphenol
CID 135473163
2-[4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]butyliminomethyl]-6-methoxyphenol
CID 609617
2-[(1-hydroxy-1,1-diphenylpropan-2-yl)iminomethyl]-6-methoxyphenol
CID 140610697
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136766974
2-hydroxy-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 136706071

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylpropanoate?
The IUPAC name of methyl (3S)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylpropanoate (CID 135618382) is methyl (3S)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (3S)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylpropanoate?
The canonical SMILES for methyl (3S)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylpropanoate is COC(=O)C[C@H](/N=C/c1cccc(OC)c1O)c1ccccc1.
What is the InChIKey of methyl (3S)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylpropanoate?
The InChIKey is GLNJRMGEERFCRZ-UZUMKDMXSA-N. The full InChI is InChI=1S/C18H19NO4/c1-22-16-10-6-9-14(18(16)21)12-19-15(11-17(20)23-2)13-7-4-3-5-8-13/h3-10,12,15,21H,11H2,1-2H3/b19-12+/t15-/m0/s1.
What are the key properties of methyl (3S)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylpropanoate?
methyl (3S)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylpropanoate has a molecular weight of 313.35 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylpropanoate is sourced from PubChem (CID 135618382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).