2-(4-hydroxyphenyl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]acetate;yttrium

C13H14NO4Y- — CID 159631589

IUPAC2-(4-hydroxyphenyl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]acetate;yttrium
SMILESCC(=O)/C=C(\C)NC(C(=O)[O-])c1ccc(O)cc1.[Y]
InChIInChI=1S/C13H15NO4.Y/c1-8(7-9(2)15)14-12(13(17)18)10-3-5-11(16)6-4-10;/h3-7,12,14,16H,1-2H3,(H,17,18);/p-1/b8-7+;
InChIKeyKFLFAONVXSHVIA-USRGLUTNSA-M
MW337.16 g/mol
LogP0.26
Rot. Bonds5

About 2-(4-hydroxyphenyl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]acetate;yttrium

2-(4-hydroxyphenyl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]acetate;yttrium (PubChem CID 159631589) has the molecular formula C13H14NO4Y- and a molecular weight of 337.16 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]acetate;yttrium.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]acetate;yttrium
PubChem CID159631589
Molecular FormulaC13H14NO4Y-
Molecular Weight337.16 g/mol
Exact Mass337.00
IUPAC Name2-(4-hydroxyphenyl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]acetate;yttrium
SMILESCC(=O)/C=C(\C)NC(C(=O)[O-])c1ccc(O)cc1.[Y]
InChIInChI=1S/C13H15NO4.Y/c1-8(7-9(2)15)14-12(13(17)18)10-3-5-11(16)6-4-10;/h3-7,12,14,16H,1-2H3,(H,17,18);/p-1/b8-7+;
InChIKeyKFLFAONVXSHVIA-USRGLUTNSA-M
XLogP0.26
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]acetate;yttrium?
The IUPAC name of 2-(4-hydroxyphenyl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]acetate;yttrium (CID 159631589) is 2-(4-hydroxyphenyl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]acetate;yttrium.
What is the SMILES notation for 2-(4-hydroxyphenyl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]acetate;yttrium?
The canonical SMILES for 2-(4-hydroxyphenyl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]acetate;yttrium is CC(=O)/C=C(\C)NC(C(=O)[O-])c1ccc(O)cc1.[Y].
What is the InChIKey of 2-(4-hydroxyphenyl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]acetate;yttrium?
The InChIKey is KFLFAONVXSHVIA-USRGLUTNSA-M. The full InChI is InChI=1S/C13H15NO4.Y/c1-8(7-9(2)15)14-12(13(17)18)10-3-5-11(16)6-4-10;/h3-7,12,14,16H,1-2H3,(H,17,18);/p-1/b8-7+;.
What are the key properties of 2-(4-hydroxyphenyl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]acetate;yttrium?
2-(4-hydroxyphenyl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]acetate;yttrium has a molecular weight of 337.16 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]acetate;yttrium is sourced from PubChem (CID 159631589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).