2-hydroxy-2-oxoacetate;methyl-[2-[3-(phenoxymethyl)phenyl]prop-2-enyl]-prop-2-ynylazanium

C22H23NO5 — CID 118733365

IUPAC2-hydroxy-2-oxoacetate;methyl-[2-[3-(phenoxymethyl)phenyl]prop-2-enyl]-prop-2-ynylazanium
SMILESC#CC[NH+](C)CC(=C)c1cccc(COc2ccccc2)c1.O=C([O-])C(=O)O
InChIInChI=1S/C20H21NO.C2H2O4/c1-4-13-21(3)15-17(2)19-10-8-9-18(14-19)16-22-20-11-6-5-7-12-20;3-1(4)2(5)6/h1,5-12,14H,2,13,15-16H2,3H3;(H,3,4)(H,5,6)
InChIKeyBOXGDCDSPNFKRU-UHFFFAOYSA-N
MW381.43 g/mol
LogP0.25
Rot. Bonds7

About 2-hydroxy-2-oxoacetate;methyl-[2-[3-(phenoxymethyl)phenyl]prop-2-enyl]-prop-2-ynylazanium

2-hydroxy-2-oxoacetate;methyl-[2-[3-(phenoxymethyl)phenyl]prop-2-enyl]-prop-2-ynylazanium (PubChem CID 118733365) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;methyl-[2-[3-(phenoxymethyl)phenyl]prop-2-enyl]-prop-2-ynylazanium.

Molecular Properties

Compound Name2-hydroxy-2-oxoacetate;methyl-[2-[3-(phenoxymethyl)phenyl]prop-2-enyl]-prop-2-ynylazanium
PubChem CID118733365
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name2-hydroxy-2-oxoacetate;methyl-[2-[3-(phenoxymethyl)phenyl]prop-2-enyl]-prop-2-ynylazanium
SMILESC#CC[NH+](C)CC(=C)c1cccc(COc2ccccc2)c1.O=C([O-])C(=O)O
InChIInChI=1S/C20H21NO.C2H2O4/c1-4-13-21(3)15-17(2)19-10-8-9-18(14-19)16-22-20-11-6-5-7-12-20;3-1(4)2(5)6/h1,5-12,14H,2,13,15-16H2,3H3;(H,3,4)(H,5,6)
InChIKeyBOXGDCDSPNFKRU-UHFFFAOYSA-N
XLogP0.25
TPSA91.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxoacetate;methyl-[2-[3-(phenoxymethyl)phenyl]prop-2-enyl]-prop-2-ynylazanium?
The IUPAC name of 2-hydroxy-2-oxoacetate;methyl-[2-[3-(phenoxymethyl)phenyl]prop-2-enyl]-prop-2-ynylazanium (CID 118733365) is 2-hydroxy-2-oxoacetate;methyl-[2-[3-(phenoxymethyl)phenyl]prop-2-enyl]-prop-2-ynylazanium.
What is the SMILES notation for 2-hydroxy-2-oxoacetate;methyl-[2-[3-(phenoxymethyl)phenyl]prop-2-enyl]-prop-2-ynylazanium?
The canonical SMILES for 2-hydroxy-2-oxoacetate;methyl-[2-[3-(phenoxymethyl)phenyl]prop-2-enyl]-prop-2-ynylazanium is C#CC[NH+](C)CC(=C)c1cccc(COc2ccccc2)c1.O=C([O-])C(=O)O.
What is the InChIKey of 2-hydroxy-2-oxoacetate;methyl-[2-[3-(phenoxymethyl)phenyl]prop-2-enyl]-prop-2-ynylazanium?
The InChIKey is BOXGDCDSPNFKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO.C2H2O4/c1-4-13-21(3)15-17(2)19-10-8-9-18(14-19)16-22-20-11-6-5-7-12-20;3-1(4)2(5)6/h1,5-12,14H,2,13,15-16H2,3H3;(H,3,4)(H,5,6).
What are the key properties of 2-hydroxy-2-oxoacetate;methyl-[2-[3-(phenoxymethyl)phenyl]prop-2-enyl]-prop-2-ynylazanium?
2-hydroxy-2-oxoacetate;methyl-[2-[3-(phenoxymethyl)phenyl]prop-2-enyl]-prop-2-ynylazanium has a molecular weight of 381.43 g/mol, XLogP of 0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoacetate;methyl-[2-[3-(phenoxymethyl)phenyl]prop-2-enyl]-prop-2-ynylazanium is sourced from PubChem (CID 118733365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).