2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-hydroxy-3H-pyran-6-one

C25H31ClN2O6 — CID 58762624

IUPAC2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-hydroxy-3H-pyran-6-one
SMILESCCc1noc(CC2=C(O)CC(CCc3cc(Cl)c(OC)cc3OC)(C3CCCC3)OC2=O)n1
InChIInChI=1S/C25H31ClN2O6/c1-4-22-27-23(34-28-22)12-17-19(29)14-25(33-24(17)30,16-7-5-6-8-16)10-9-15-11-18(26)21(32-3)13-20(15)31-2/h11,13,16,29H,4-10,12,14H2,1-3H3
InChIKeyYRYDRNHZESKKCC-UHFFFAOYSA-N
MW490.98 g/mol
LogP5.17
Rot. Bonds9

About 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-hydroxy-3H-pyran-6-one

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762624) has the molecular formula C25H31ClN2O6 and a molecular weight of 490.98 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-hydroxy-3H-pyran-6-one
PubChem CID58762624
Molecular FormulaC25H31ClN2O6
Molecular Weight490.98 g/mol
Exact Mass490.19
IUPAC Name2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-hydroxy-3H-pyran-6-one
SMILESCCc1noc(CC2=C(O)CC(CCc3cc(Cl)c(OC)cc3OC)(C3CCCC3)OC2=O)n1
InChIInChI=1S/C25H31ClN2O6/c1-4-22-27-23(34-28-22)12-17-19(29)14-25(33-24(17)30,16-7-5-6-8-16)10-9-15-11-18(26)21(32-3)13-20(15)31-2/h11,13,16,29H,4-10,12,14H2,1-3H3
InChIKeyYRYDRNHZESKKCC-UHFFFAOYSA-N
XLogP5.17
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.98
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-hydroxy-3H-pyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-hydroxy-3H-pyran-6-one (CID 58762624) is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-hydroxy-3H-pyran-6-one is CCc1noc(CC2=C(O)CC(CCc3cc(Cl)c(OC)cc3OC)(C3CCCC3)OC2=O)n1.
What is the InChIKey of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is YRYDRNHZESKKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O6/c1-4-22-27-23(34-28-22)12-17-19(29)14-25(33-24(17)30,16-7-5-6-8-16)10-9-15-11-18(26)21(32-3)13-20(15)31-2/h11,13,16,29H,4-10,12,14H2,1-3H3.
What are the key properties of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-hydroxy-3H-pyran-6-one?
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 490.98 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).