3-benzoyloxypropyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate

C21H25NO7 — CID 110184860

IUPAC3-benzoyloxypropyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate
SMILESCC([NH2+]CCCOC(=O)c1ccccc1)C(O)c1ccccc1.O=C([O-])C(=O)O
InChIInChI=1S/C19H23NO3.C2H2O4/c1-15(18(21)16-9-4-2-5-10-16)20-13-8-14-23-19(22)17-11-6-3-7-12-17;3-1(4)2(5)6/h2-7,9-12,15,18,20-21H,8,13-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyRDQIHQAUBAQHDT-UHFFFAOYSA-N
MW403.43 g/mol
LogP-0.26
Rot. Bonds8

About 3-benzoyloxypropyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate

3-benzoyloxypropyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate (PubChem CID 110184860) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is 3-benzoyloxypropyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name3-benzoyloxypropyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate
PubChem CID110184860
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name3-benzoyloxypropyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate
SMILESCC([NH2+]CCCOC(=O)c1ccccc1)C(O)c1ccccc1.O=C([O-])C(=O)O
InChIInChI=1S/C19H23NO3.C2H2O4/c1-15(18(21)16-9-4-2-5-10-16)20-13-8-14-23-19(22)17-11-6-3-7-12-17;3-1(4)2(5)6/h2-7,9-12,15,18,20-21H,8,13-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyRDQIHQAUBAQHDT-UHFFFAOYSA-N
XLogP-0.26
TPSA140.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium;2-hydroxy-2-oxoacetate
CID 110184841
2-hydroxy-2-oxoacetate;(1-hydroxy-1-phenylpropan-2-yl)-(8-methoxy-3,8-dioxooctyl)azanium
CID 110183319
3-aminopropyl benzoate;ethane
CID 144783067
(5-hydroxy-3,4-dioxohexyl) benzoate
CID 54048606
(111C)butyl benzoate
CID 11994383
4-bromopentyl benzoate
CID 11288720
14-methylpentadecyl benzoate
CID 141181298
2-fluoroethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110174078
4-methoxypentyl benzoate
CID 177401647
[3-[3-(4-chlorobutoxy)phenyl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110176655
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125

Frequently Asked Questions

What is the IUPAC name of 3-benzoyloxypropyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate?
The IUPAC name of 3-benzoyloxypropyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate (CID 110184860) is 3-benzoyloxypropyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for 3-benzoyloxypropyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for 3-benzoyloxypropyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate is CC([NH2+]CCCOC(=O)c1ccccc1)C(O)c1ccccc1.O=C([O-])C(=O)O.
What is the InChIKey of 3-benzoyloxypropyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate?
The InChIKey is RDQIHQAUBAQHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3.C2H2O4/c1-15(18(21)16-9-4-2-5-10-16)20-13-8-14-23-19(22)17-11-6-3-7-12-17;3-1(4)2(5)6/h2-7,9-12,15,18,20-21H,8,13-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-benzoyloxypropyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate?
3-benzoyloxypropyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate has a molecular weight of 403.43 g/mol, XLogP of -0.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyloxypropyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 110184860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).