1-[[(2R,6R)-6-[2-(2,4-dichlorophenyl)-1-(4-methoxyphenyl)ethoxy]oxan-2-yl]methyl]-1,2,4-triazole

C23H25Cl2N3O3 — CID 54388384

IUPAC1-[[(2R,6R)-6-[2-(2,4-dichlorophenyl)-1-(4-methoxyphenyl)ethoxy]oxan-2-yl]methyl]-1,2,4-triazole
SMILESCOc1ccc(C(Cc2ccc(Cl)cc2Cl)O[C@H]2CCC[C@H](Cn3cncn3)O2)cc1
InChIInChI=1S/C23H25Cl2N3O3/c1-29-19-9-6-16(7-10-19)22(11-17-5-8-18(24)12-21(17)25)31-23-4-2-3-20(30-23)13-28-15-26-14-27-28/h5-10,12,14-15,20,22-23H,2-4,11,13H2,1H3/t20-,22?,23+/m1/s1
InChIKeyVEWLGSXQTIYVPX-FQXDTITESA-N
MW462.38 g/mol
LogP5.49
Rot. Bonds8

About 1-[[(2R,6R)-6-[2-(2,4-dichlorophenyl)-1-(4-methoxyphenyl)ethoxy]oxan-2-yl]methyl]-1,2,4-triazole

1-[[(2R,6R)-6-[2-(2,4-dichlorophenyl)-1-(4-methoxyphenyl)ethoxy]oxan-2-yl]methyl]-1,2,4-triazole (PubChem CID 54388384) has the molecular formula C23H25Cl2N3O3 and a molecular weight of 462.38 g/mol. Its IUPAC name is 1-[[(2R,6R)-6-[2-(2,4-dichlorophenyl)-1-(4-methoxyphenyl)ethoxy]oxan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(2R,6R)-6-[2-(2,4-dichlorophenyl)-1-(4-methoxyphenyl)ethoxy]oxan-2-yl]methyl]-1,2,4-triazole
PubChem CID54388384
Molecular FormulaC23H25Cl2N3O3
Molecular Weight462.38 g/mol
Exact Mass461.13
IUPAC Name1-[[(2R,6R)-6-[2-(2,4-dichlorophenyl)-1-(4-methoxyphenyl)ethoxy]oxan-2-yl]methyl]-1,2,4-triazole
SMILESCOc1ccc(C(Cc2ccc(Cl)cc2Cl)O[C@H]2CCC[C@H](Cn3cncn3)O2)cc1
InChIInChI=1S/C23H25Cl2N3O3/c1-29-19-9-6-16(7-10-19)22(11-17-5-8-18(24)12-21(17)25)31-23-4-2-3-20(30-23)13-28-15-26-14-27-28/h5-10,12,14-15,20,22-23H,2-4,11,13H2,1H3/t20-,22?,23+/m1/s1
InChIKeyVEWLGSXQTIYVPX-FQXDTITESA-N
XLogP5.49
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.38
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,6R)-6-[2-(2,4-dichlorophenyl)-1-(4-methoxyphenyl)ethoxy]oxan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[(2R,6R)-6-[2-(2,4-dichlorophenyl)-1-(4-methoxyphenyl)ethoxy]oxan-2-yl]methyl]-1,2,4-triazole (CID 54388384) is 1-[[(2R,6R)-6-[2-(2,4-dichlorophenyl)-1-(4-methoxyphenyl)ethoxy]oxan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[(2R,6R)-6-[2-(2,4-dichlorophenyl)-1-(4-methoxyphenyl)ethoxy]oxan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[(2R,6R)-6-[2-(2,4-dichlorophenyl)-1-(4-methoxyphenyl)ethoxy]oxan-2-yl]methyl]-1,2,4-triazole is COc1ccc(C(Cc2ccc(Cl)cc2Cl)O[C@H]2CCC[C@H](Cn3cncn3)O2)cc1.
What is the InChIKey of 1-[[(2R,6R)-6-[2-(2,4-dichlorophenyl)-1-(4-methoxyphenyl)ethoxy]oxan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is VEWLGSXQTIYVPX-FQXDTITESA-N. The full InChI is InChI=1S/C23H25Cl2N3O3/c1-29-19-9-6-16(7-10-19)22(11-17-5-8-18(24)12-21(17)25)31-23-4-2-3-20(30-23)13-28-15-26-14-27-28/h5-10,12,14-15,20,22-23H,2-4,11,13H2,1H3/t20-,22?,23+/m1/s1.
What are the key properties of 1-[[(2R,6R)-6-[2-(2,4-dichlorophenyl)-1-(4-methoxyphenyl)ethoxy]oxan-2-yl]methyl]-1,2,4-triazole?
1-[[(2R,6R)-6-[2-(2,4-dichlorophenyl)-1-(4-methoxyphenyl)ethoxy]oxan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 462.38 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,6R)-6-[2-(2,4-dichlorophenyl)-1-(4-methoxyphenyl)ethoxy]oxan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 54388384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).