ethyl 2-cyano-3-dimethoxyphosphoryl-3-(4-hydroxy-3-methoxyphenyl)propanoate

C15H20NO7P — CID 15853140

IUPACethyl 2-cyano-3-dimethoxyphosphoryl-3-(4-hydroxy-3-methoxyphenyl)propanoate
SMILESCCOC(=O)C(C#N)C(c1ccc(O)c(OC)c1)P(=O)(OC)OC
InChIInChI=1S/C15H20NO7P/c1-5-23-15(18)11(9-16)14(24(19,21-3)22-4)10-6-7-12(17)13(8-10)20-2/h6-8,11,14,17H,5H2,1-4H3
InChIKeyWNEAMIIJBROZND-UHFFFAOYSA-N
MW357.30 g/mol
LogP2.63
Rot. Bonds8

About ethyl 2-cyano-3-dimethoxyphosphoryl-3-(4-hydroxy-3-methoxyphenyl)propanoate

ethyl 2-cyano-3-dimethoxyphosphoryl-3-(4-hydroxy-3-methoxyphenyl)propanoate (PubChem CID 15853140) has the molecular formula C15H20NO7P and a molecular weight of 357.30 g/mol. Its IUPAC name is ethyl 2-cyano-3-dimethoxyphosphoryl-3-(4-hydroxy-3-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-dimethoxyphosphoryl-3-(4-hydroxy-3-methoxyphenyl)propanoate
PubChem CID15853140
Molecular FormulaC15H20NO7P
Molecular Weight357.30 g/mol
Exact Mass357.10
IUPAC Nameethyl 2-cyano-3-dimethoxyphosphoryl-3-(4-hydroxy-3-methoxyphenyl)propanoate
SMILESCCOC(=O)C(C#N)C(c1ccc(O)c(OC)c1)P(=O)(OC)OC
InChIInChI=1S/C15H20NO7P/c1-5-23-15(18)11(9-16)14(24(19,21-3)22-4)10-6-7-12(17)13(8-10)20-2/h6-8,11,14,17H,5H2,1-4H3
InChIKeyWNEAMIIJBROZND-UHFFFAOYSA-N
XLogP2.63
TPSA115.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[amino(diethoxyphosphoryl)methyl]-2-methoxyphenol
CID 102231282
ethyl 2-cyano-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
CID 15207830
3-ethoxy-2-ethoxycarbonyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxopropane-1-sulfonic acid
CID 167473675
2-(4-hydroxy-3-methoxyphenyl)-2-(propylamino)acetonitrile
CID 43115252
propyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate
CID 54017082
ethyl (2R,3S)-2-cyano-3-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)propanoate
CID 129386184
4-[(1R)-1-aminopropyl]-2-methoxyphenol;hydrochloride
CID 171203078
ethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 171247388
3-[[cyano-(4-hydroxy-3-methoxyphenyl)methyl]amino]propanoic acid
CID 84817493
4-[4-(4-hydroxyphenyl)hexan-3-yl]-2-methoxyphenol
CID 21123610
2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 22339410
ethyl 2-cyano-3-phenylpentanoate
CID 519797

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-dimethoxyphosphoryl-3-(4-hydroxy-3-methoxyphenyl)propanoate?
The IUPAC name of ethyl 2-cyano-3-dimethoxyphosphoryl-3-(4-hydroxy-3-methoxyphenyl)propanoate (CID 15853140) is ethyl 2-cyano-3-dimethoxyphosphoryl-3-(4-hydroxy-3-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-cyano-3-dimethoxyphosphoryl-3-(4-hydroxy-3-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 2-cyano-3-dimethoxyphosphoryl-3-(4-hydroxy-3-methoxyphenyl)propanoate is CCOC(=O)C(C#N)C(c1ccc(O)c(OC)c1)P(=O)(OC)OC.
What is the InChIKey of ethyl 2-cyano-3-dimethoxyphosphoryl-3-(4-hydroxy-3-methoxyphenyl)propanoate?
The InChIKey is WNEAMIIJBROZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20NO7P/c1-5-23-15(18)11(9-16)14(24(19,21-3)22-4)10-6-7-12(17)13(8-10)20-2/h6-8,11,14,17H,5H2,1-4H3.
What are the key properties of ethyl 2-cyano-3-dimethoxyphosphoryl-3-(4-hydroxy-3-methoxyphenyl)propanoate?
ethyl 2-cyano-3-dimethoxyphosphoryl-3-(4-hydroxy-3-methoxyphenyl)propanoate has a molecular weight of 357.30 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-dimethoxyphosphoryl-3-(4-hydroxy-3-methoxyphenyl)propanoate is sourced from PubChem (CID 15853140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).