[3-(4-hydroxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium

C16H18NO3+ — CID 4052014

IUPAC[3-(4-hydroxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium
SMILES[NH3+]C(Cc1ccc(O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H17NO3/c17-15(10-12-6-8-14(18)9-7-12)16(19)20-11-13-4-2-1-3-5-13/h1-9,15,18H,10-11,17H2/p+1
InChIKeyBVCTWRNVKLXEQC-UHFFFAOYSA-O
MW272.32 g/mol
LogP1.29
Rot. Bonds5

About [3-(4-hydroxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium

[3-(4-hydroxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium (PubChem CID 4052014) has the molecular formula C16H18NO3+ and a molecular weight of 272.32 g/mol. Its IUPAC name is [3-(4-hydroxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium.

Molecular Properties

Compound Name[3-(4-hydroxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium
PubChem CID4052014
Molecular FormulaC16H18NO3+
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name[3-(4-hydroxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium
SMILES[NH3+]C(Cc1ccc(O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H17NO3/c17-15(10-12-6-8-14(18)9-7-12)16(19)20-11-13-4-2-1-3-5-13/h1-9,15,18H,10-11,17H2/p+1
InChIKeyBVCTWRNVKLXEQC-UHFFFAOYSA-O
XLogP1.29
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate
CID 86346378
[1-[2-[2-azaniumyl-3-(4-phenylmethoxyphenyl)propanoyl]oxyethoxy]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]azanium
CID 140799601
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
[(2R)-1-oxo-1-phenylmethoxypentan-2-yl]azanium
CID 7350020
[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]azanium chloride
CID 11138497
[(2S)-3-[4-(4-methoxy-2-methylidene-4-oxobutanoyl)oxyphenyl]-1-oxo-1-phenylmethoxypropan-2-yl]azanium
CID 156733624
(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide
CID 139195737
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 91977223
benzyl 2,2-bis(4-hydroxyphenyl)acetate;phenol
CID 160633420
(4R)-4-azaniumyl-5-oxo-5-phenylmethoxypentanoate
CID 7019727
benzyl (2S)-3-(4-hydroxyphenyl)-2-(tritylamino)propanoate
CID 139081333
CID 57142158
CID 57142158

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium?
The IUPAC name of [3-(4-hydroxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium (CID 4052014) is [3-(4-hydroxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium.
What is the SMILES notation for [3-(4-hydroxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium?
The canonical SMILES for [3-(4-hydroxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium is [NH3+]C(Cc1ccc(O)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of [3-(4-hydroxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium?
The InChIKey is BVCTWRNVKLXEQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17NO3/c17-15(10-12-6-8-14(18)9-7-12)16(19)20-11-13-4-2-1-3-5-13/h1-9,15,18H,10-11,17H2/p+1.
What are the key properties of [3-(4-hydroxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium?
[3-(4-hydroxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium has a molecular weight of 272.32 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium is sourced from PubChem (CID 4052014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).