3-chloro-5-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]xanthen-9-one;hydrochloride

C20H23Cl2NO5 — CID 25242458

IUPAC3-chloro-5-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]xanthen-9-one;hydrochloride
SMILESCC(C)(CO)NCC(O)COc1cccc2c(=O)c3ccc(Cl)cc3oc12.Cl
InChIInChI=1S/C20H22ClNO5.ClH/c1-20(2,11-23)22-9-13(24)10-26-16-5-3-4-15-18(25)14-7-6-12(21)8-17(14)27-19(15)16;/h3-8,13,22-24H,9-11H2,1-2H3;1H
InChIKeyCOULJSFWDXHWIY-UHFFFAOYSA-N
MW428.31 g/mol
LogP3.12
Rot. Bonds7

About 3-chloro-5-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]xanthen-9-one;hydrochloride

3-chloro-5-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]xanthen-9-one;hydrochloride (PubChem CID 25242458) has the molecular formula C20H23Cl2NO5 and a molecular weight of 428.31 g/mol. Its IUPAC name is 3-chloro-5-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]xanthen-9-one;hydrochloride.

Molecular Properties

Compound Name3-chloro-5-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]xanthen-9-one;hydrochloride
PubChem CID25242458
Molecular FormulaC20H23Cl2NO5
Molecular Weight428.31 g/mol
Exact Mass427.10
IUPAC Name3-chloro-5-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]xanthen-9-one;hydrochloride
SMILESCC(C)(CO)NCC(O)COc1cccc2c(=O)c3ccc(Cl)cc3oc12.Cl
InChIInChI=1S/C20H22ClNO5.ClH/c1-20(2,11-23)22-9-13(24)10-26-16-5-3-4-15-18(25)14-7-6-12(21)8-17(14)27-19(15)16;/h3-8,13,22-24H,9-11H2,1-2H3;1H
InChIKeyCOULJSFWDXHWIY-UHFFFAOYSA-N
XLogP3.12
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-chloro-5-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]xanthen-9-one;hydrochloride 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

2-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropan-1-ol
CID 3412619
4-[2-hydroxy-3-(prop-2-enylamino)propoxy]xanthen-9-one;hydrochloride
CID 44570782
1-(tert-butylamino)-3-(6,7,8,9-tetrahydrodibenzofuran-4-yloxy)propan-2-ol;hydrochloride
CID 13332767
2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]-2-methylpropan-1-ol
CID 13104426
1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol;hydrochloride
CID 44787018
1-(2,5-dichlorophenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol
CID 115609657
(2R)-1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 959161
1-(2,5-dichlorophenoxy)-3-(3-methylpentan-3-ylamino)propan-2-ol
CID 103746646
1-[(2-methyl-1-phenylpropan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 22640874
2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpropan-1-ol
CID 52904788
1-naphthalen-1-yloxy-3-(2,3,3-trimethylbutan-2-ylamino)propan-2-ol
CID 3076139
1-(5-chloro-2-methylanilino)-3-(2-methylphenoxy)propan-2-ol
CID 60903378

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]xanthen-9-one;hydrochloride?
The IUPAC name of 3-chloro-5-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]xanthen-9-one;hydrochloride (CID 25242458) is 3-chloro-5-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]xanthen-9-one;hydrochloride.
What is the SMILES notation for 3-chloro-5-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]xanthen-9-one;hydrochloride?
The canonical SMILES for 3-chloro-5-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]xanthen-9-one;hydrochloride is CC(C)(CO)NCC(O)COc1cccc2c(=O)c3ccc(Cl)cc3oc12.Cl.
What is the InChIKey of 3-chloro-5-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]xanthen-9-one;hydrochloride?
The InChIKey is COULJSFWDXHWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO5.ClH/c1-20(2,11-23)22-9-13(24)10-26-16-5-3-4-15-18(25)14-7-6-12(21)8-17(14)27-19(15)16;/h3-8,13,22-24H,9-11H2,1-2H3;1H.
What are the key properties of 3-chloro-5-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]xanthen-9-one;hydrochloride?
3-chloro-5-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]xanthen-9-one;hydrochloride has a molecular weight of 428.31 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]xanthen-9-one;hydrochloride is sourced from PubChem (CID 25242458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).