4-[(2R)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]xanthen-9-one

C27H28N2O5 — CID 122216516

IUPAC4-[(2R)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]xanthen-9-one
SMILESCOc1ccccc1N1CCN(C[C@@H](O)COc2cccc3c(=O)c4ccccc4oc23)CC1
InChIInChI=1S/C27H28N2O5/c1-32-24-11-5-3-9-22(24)29-15-13-28(14-16-29)17-19(30)18-33-25-12-6-8-21-26(31)20-7-2-4-10-23(20)34-27(21)25/h2-12,19,30H,13-18H2,1H3/t19-/m1/s1
InChIKeyAJCWIIIWBDEVGZ-LJQANCHMSA-N
MW460.53 g/mol
LogP3.52
Rot. Bonds7

About 4-[(2R)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]xanthen-9-one

4-[(2R)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]xanthen-9-one (PubChem CID 122216516) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 4-[(2R)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]xanthen-9-one.

Molecular Properties

Compound Name4-[(2R)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]xanthen-9-one
PubChem CID122216516
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name4-[(2R)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]xanthen-9-one
SMILESCOc1ccccc1N1CCN(C[C@@H](O)COc2cccc3c(=O)c4ccccc4oc23)CC1
InChIInChI=1S/C27H28N2O5/c1-32-24-11-5-3-9-22(24)29-15-13-28(14-16-29)17-19(30)18-33-25-12-6-8-21-26(31)20-7-2-4-10-23(20)34-27(21)25/h2-12,19,30H,13-18H2,1H3/t19-/m1/s1
InChIKeyAJCWIIIWBDEVGZ-LJQANCHMSA-N
XLogP3.52
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7070608
4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]xanthen-9-one
CID 24795155
(2S)-1-(2-bromophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 34066317
(2R)-1-(2-fluorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1033127
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-phenylmethoxynaphthalen-1-yl)oxypropan-2-ol
CID 14966307
1-(3,5-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 110183755
4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]chromen-2-one
CID 118717718
7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-3-oxo-1-benzofuran-2-carboxamide
CID 70382764
(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 829697
1-(3,5-dimethylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 5182260
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 16813381
1-(2,4-dimethylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 24761594

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]xanthen-9-one?
The IUPAC name of 4-[(2R)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]xanthen-9-one (CID 122216516) is 4-[(2R)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]xanthen-9-one.
What is the SMILES notation for 4-[(2R)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]xanthen-9-one?
The canonical SMILES for 4-[(2R)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]xanthen-9-one is COc1ccccc1N1CCN(C[C@@H](O)COc2cccc3c(=O)c4ccccc4oc23)CC1.
What is the InChIKey of 4-[(2R)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]xanthen-9-one?
The InChIKey is AJCWIIIWBDEVGZ-LJQANCHMSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-32-24-11-5-3-9-22(24)29-15-13-28(14-16-29)17-19(30)18-33-25-12-6-8-21-26(31)20-7-2-4-10-23(20)34-27(21)25/h2-12,19,30H,13-18H2,1H3/t19-/m1/s1.
What are the key properties of 4-[(2R)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]xanthen-9-one?
4-[(2R)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]xanthen-9-one has a molecular weight of 460.53 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]xanthen-9-one is sourced from PubChem (CID 122216516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).