[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(3-hydroxy-5-methoxyphenyl)-3-oxopropyl]azanium chloride

C19H24ClNO5 — CID 110175834

IUPAC[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(3-hydroxy-5-methoxyphenyl)-3-oxopropyl]azanium chloride
SMILESCOc1cc(O)cc(C(=O)CC[NH2+]C(C)C(O)c2ccc(O)cc2)c1.[Cl-]
InChIInChI=1S/C19H23NO5.ClH/c1-12(19(24)13-3-5-15(21)6-4-13)20-8-7-18(23)14-9-16(22)11-17(10-14)25-2;/h3-6,9-12,19-22,24H,7-8H2,1-2H3;1H
InChIKeyGPZPFAHVTIGIJP-UHFFFAOYSA-N
MW381.86 g/mol
LogP-1.63
Rot. Bonds8

About [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(3-hydroxy-5-methoxyphenyl)-3-oxopropyl]azanium chloride

[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(3-hydroxy-5-methoxyphenyl)-3-oxopropyl]azanium chloride (PubChem CID 110175834) has the molecular formula C19H24ClNO5 and a molecular weight of 381.86 g/mol. Its IUPAC name is [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(3-hydroxy-5-methoxyphenyl)-3-oxopropyl]azanium chloride.

Molecular Properties

Compound Name[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(3-hydroxy-5-methoxyphenyl)-3-oxopropyl]azanium chloride
PubChem CID110175834
Molecular FormulaC19H24ClNO5
Molecular Weight381.86 g/mol
Exact Mass381.13
IUPAC Name[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(3-hydroxy-5-methoxyphenyl)-3-oxopropyl]azanium chloride
SMILESCOc1cc(O)cc(C(=O)CC[NH2+]C(C)C(O)c2ccc(O)cc2)c1.[Cl-]
InChIInChI=1S/C19H23NO5.ClH/c1-12(19(24)13-3-5-15(21)6-4-13)20-8-7-18(23)14-9-16(22)11-17(10-14)25-2;/h3-6,9-12,19-22,24H,7-8H2,1-2H3;1H
InChIKeyGPZPFAHVTIGIJP-UHFFFAOYSA-N
XLogP-1.63
TPSA103.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 5-1.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
CID 110179956
(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
CID 110174232
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-propylazanium chloride
CID 110184055
[1-(3-fluoro-4-methoxyphenyl)-1-hydroxypropan-2-yl]-(3-oxo-3-phenylpropyl)azanium chloride
CID 110177176
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(3-methoxyphenyl)propyl]azanium chloride
CID 110185130
[3-[3-(4-chlorobutoxy)phenyl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110176655
[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-3-oxopropyl]azanium dichloride
CID 110180079
[3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110175523
[1-hydroxy-1-(4-methylphenyl)butan-2-yl]-[3-(3-methoxyphenyl)-3-oxopropyl]azanium chloride
CID 110179912
(1-hydroxy-1-phenylpropan-2-yl)-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]azanium chloride
CID 110177664
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(4-hydroxyphenyl)propyl]azanium chloride
CID 110185524
3-[(4-chlorophenyl)methylamino]-1-(3-hydroxy-5-methoxyphenyl)propan-1-one
CID 110175511

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(3-hydroxy-5-methoxyphenyl)-3-oxopropyl]azanium chloride?
The IUPAC name of [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(3-hydroxy-5-methoxyphenyl)-3-oxopropyl]azanium chloride (CID 110175834) is [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(3-hydroxy-5-methoxyphenyl)-3-oxopropyl]azanium chloride.
What is the SMILES notation for [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(3-hydroxy-5-methoxyphenyl)-3-oxopropyl]azanium chloride?
The canonical SMILES for [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(3-hydroxy-5-methoxyphenyl)-3-oxopropyl]azanium chloride is COc1cc(O)cc(C(=O)CC[NH2+]C(C)C(O)c2ccc(O)cc2)c1.[Cl-].
What is the InChIKey of [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(3-hydroxy-5-methoxyphenyl)-3-oxopropyl]azanium chloride?
The InChIKey is GPZPFAHVTIGIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5.ClH/c1-12(19(24)13-3-5-15(21)6-4-13)20-8-7-18(23)14-9-16(22)11-17(10-14)25-2;/h3-6,9-12,19-22,24H,7-8H2,1-2H3;1H.
What are the key properties of [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(3-hydroxy-5-methoxyphenyl)-3-oxopropyl]azanium chloride?
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(3-hydroxy-5-methoxyphenyl)-3-oxopropyl]azanium chloride has a molecular weight of 381.86 g/mol, XLogP of -1.63, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(3-hydroxy-5-methoxyphenyl)-3-oxopropyl]azanium chloride is sourced from PubChem (CID 110175834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).