2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

C24H25ClN2O4 — CID 71707157

IUPAC2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1O
InChIInChI=1S/C24H25ClN2O4/c25-19-8-6-18(7-9-19)23(17-4-2-1-3-5-17)27-12-10-26(11-13-27)15-22-24(30)21(29)14-20(16-28)31-22/h1-9,14,23,28,30H,10-13,15-16H2
InChIKeyQYPUUIBRFDESPS-UHFFFAOYSA-N
MW440.93 g/mol
LogP3.40
Rot. Bonds6

About 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 71707157) has the molecular formula C24H25ClN2O4 and a molecular weight of 440.93 g/mol. Its IUPAC name is 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID71707157
Molecular FormulaC24H25ClN2O4
Molecular Weight440.93 g/mol
Exact Mass440.15
IUPAC Name2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1O
InChIInChI=1S/C24H25ClN2O4/c25-19-8-6-18(7-9-19)23(17-4-2-1-3-5-17)27-12-10-26(11-13-27)15-22-24(30)21(29)14-20(16-28)31-22/h1-9,14,23,28,30H,10-13,15-16H2
InChIKeyQYPUUIBRFDESPS-UHFFFAOYSA-N
XLogP3.40
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Cetirizine
CID 2678
Cetirizine Hydrochloride
CID 55182
Hydroxyzine
CID 3658
Levocetirizine Dihydrochloride
CID 9955977
Levocetirizine
CID 1549000
Hydroxyzine Hydrochloride
CID 91513
Etodroxizine
CID 63345
Hydroxyzine monohydrochloride
CID 71612
2-(2-(4-((4-Chlorophenyl)phenylmethyl)-1-oxido-1-piperazinyl)ethoxy)acetic acid
CID 45038602
(S)-Cetirizine
CID 150716
(S)-Hydroxyzine
CID 1548976
2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetic acid hydrochloride
CID 9551858

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 71707157) is 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is O=c1cc(CO)oc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1O.
What is the InChIKey of 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is QYPUUIBRFDESPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O4/c25-19-8-6-18(7-9-19)23(17-4-2-1-3-5-17)27-12-10-26(11-13-27)15-22-24(30)21(29)14-20(16-28)31-22/h1-9,14,23,28,30H,10-13,15-16H2.
What are the key properties of 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 440.93 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 71707157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).