[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride

C21H28ClNO6 — CID 110179956

IUPAC[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
SMILESCOc1cc(C(=O)CC[NH2+]C(C)C(O)c2ccc(O)cc2)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C21H27NO6.ClH/c1-13(20(25)14-5-7-16(23)8-6-14)22-10-9-17(24)15-11-18(26-2)21(28-4)19(12-15)27-3;/h5-8,11-13,20,22-23,25H,9-10H2,1-4H3;1H
InChIKeyDIWXPZUNVSUYAT-UHFFFAOYSA-N
MW425.91 g/mol
LogP-1.32
Rot. Bonds10

About [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride

[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride (PubChem CID 110179956) has the molecular formula C21H28ClNO6 and a molecular weight of 425.91 g/mol. Its IUPAC name is [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride.

Molecular Properties

Compound Name[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
PubChem CID110179956
Molecular FormulaC21H28ClNO6
Molecular Weight425.91 g/mol
Exact Mass425.16
IUPAC Name[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
SMILESCOc1cc(C(=O)CC[NH2+]C(C)C(O)c2ccc(O)cc2)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C21H27NO6.ClH/c1-13(20(25)14-5-7-16(23)8-6-14)22-10-9-17(24)15-11-18(26-2)21(28-4)19(12-15)27-3;/h5-8,11-13,20,22-23,25H,9-10H2,1-4H3;1H
InChIKeyDIWXPZUNVSUYAT-UHFFFAOYSA-N
XLogP-1.32
TPSA101.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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]-[3-(3-hydroxy-5-methoxyphenyl)-3-oxopropyl]azanium chloride
CID 110175834
[1-(3-fluoro-4-methoxyphenyl)-1-hydroxypropan-2-yl]-(3-oxo-3-phenylpropyl)azanium chloride
CID 110177176
(1-hydroxy-1-phenylpropan-2-yl)-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]azanium chloride
CID 110177664
[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium;2-hydroxy-2-oxoacetate
CID 110184841
1-(3,4-dimethoxyphenyl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one
CID 110174775
[3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110175523
1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-dione
CID 18467388
[3-[3-(4-chlorobutoxy)phenyl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110176655
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(4-hydroxyphenyl)propyl]azanium chloride
CID 110185524
3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215
3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 67816267

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride?
The IUPAC name of [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride (CID 110179956) is [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride.
What is the SMILES notation for [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride?
The canonical SMILES for [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride is COc1cc(C(=O)CC[NH2+]C(C)C(O)c2ccc(O)cc2)cc(OC)c1OC.[Cl-].
What is the InChIKey of [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride?
The InChIKey is DIWXPZUNVSUYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6.ClH/c1-13(20(25)14-5-7-16(23)8-6-14)22-10-9-17(24)15-11-18(26-2)21(28-4)19(12-15)27-3;/h5-8,11-13,20,22-23,25H,9-10H2,1-4H3;1H.
What are the key properties of [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride?
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride has a molecular weight of 425.91 g/mol, XLogP of -1.32, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride is sourced from PubChem (CID 110179956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).