ethyl 2-[[chloro-[1-(4-hydroxyphenyl)ethyl]-methylidene-λ5-phosphanyl]amino]propanoate

C14H21ClNO3P — CID 134379114

IUPACethyl 2-[[chloro-[1-(4-hydroxyphenyl)ethyl]-methylidene-λ5-phosphanyl]amino]propanoate
SMILESC=P(Cl)(NC(C)C(=O)OCC)C(C)c1ccc(O)cc1
InChIInChI=1S/C14H21ClNO3P/c1-5-19-14(18)10(2)16-20(4,15)11(3)12-6-8-13(17)9-7-12/h6-11,16-17H,4-5H2,1-3H3
InChIKeySRZJFGJSYUNHIY-UHFFFAOYSA-N
MW317.75 g/mol
LogP3.51
Rot. Bonds6

About ethyl 2-[[chloro-[1-(4-hydroxyphenyl)ethyl]-methylidene-λ5-phosphanyl]amino]propanoate

ethyl 2-[[chloro-[1-(4-hydroxyphenyl)ethyl]-methylidene-λ5-phosphanyl]amino]propanoate (PubChem CID 134379114) has the molecular formula C14H21ClNO3P and a molecular weight of 317.75 g/mol. Its IUPAC name is ethyl 2-[[chloro-[1-(4-hydroxyphenyl)ethyl]-methylidene-λ5-phosphanyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[chloro-[1-(4-hydroxyphenyl)ethyl]-methylidene-λ5-phosphanyl]amino]propanoate
PubChem CID134379114
Molecular FormulaC14H21ClNO3P
Molecular Weight317.75 g/mol
Exact Mass317.09
IUPAC Nameethyl 2-[[chloro-[1-(4-hydroxyphenyl)ethyl]-methylidene-λ5-phosphanyl]amino]propanoate
SMILESC=P(Cl)(NC(C)C(=O)OCC)C(C)c1ccc(O)cc1
InChIInChI=1S/C14H21ClNO3P/c1-5-19-14(18)10(2)16-20(4,15)11(3)12-6-8-13(17)9-7-12/h6-11,16-17H,4-5H2,1-3H3
InChIKeySRZJFGJSYUNHIY-UHFFFAOYSA-N
XLogP3.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[chloro-[1-(4-hydroxyphenyl)ethyl]-methylidene-λ5-phosphanyl]amino]propanoate?
The IUPAC name of ethyl 2-[[chloro-[1-(4-hydroxyphenyl)ethyl]-methylidene-λ5-phosphanyl]amino]propanoate (CID 134379114) is ethyl 2-[[chloro-[1-(4-hydroxyphenyl)ethyl]-methylidene-λ5-phosphanyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[chloro-[1-(4-hydroxyphenyl)ethyl]-methylidene-λ5-phosphanyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[chloro-[1-(4-hydroxyphenyl)ethyl]-methylidene-λ5-phosphanyl]amino]propanoate is C=P(Cl)(NC(C)C(=O)OCC)C(C)c1ccc(O)cc1.
What is the InChIKey of ethyl 2-[[chloro-[1-(4-hydroxyphenyl)ethyl]-methylidene-λ5-phosphanyl]amino]propanoate?
The InChIKey is SRZJFGJSYUNHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClNO3P/c1-5-19-14(18)10(2)16-20(4,15)11(3)12-6-8-13(17)9-7-12/h6-11,16-17H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[[chloro-[1-(4-hydroxyphenyl)ethyl]-methylidene-λ5-phosphanyl]amino]propanoate?
ethyl 2-[[chloro-[1-(4-hydroxyphenyl)ethyl]-methylidene-λ5-phosphanyl]amino]propanoate has a molecular weight of 317.75 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[chloro-[1-(4-hydroxyphenyl)ethyl]-methylidene-λ5-phosphanyl]amino]propanoate is sourced from PubChem (CID 134379114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).