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

C24H30ClN3O4 — CID 68866358

IUPAC2-[2-(2-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc(C)nn3C)C(=O)O2)c(Cl)c1
InChIInChI=1S/C24H30ClN3O4/c1-15-26-22(28(2)27-15)13-19-21(29)14-24(32-23(19)30,17-6-4-5-7-17)11-10-16-8-9-18(31-3)12-20(16)25/h8-9,12,17,29H,4-7,10-11,13-14H2,1-3H3
InChIKeyQOKIZJASDNDANL-UHFFFAOYSA-N
MW459.97 g/mol
LogP4.65
Rot. Bonds7

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

2-[2-(2-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 68866358) has the molecular formula C24H30ClN3O4 and a molecular weight of 459.97 g/mol. Its IUPAC name is 2-[2-(2-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(2-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one
PubChem CID68866358
Molecular FormulaC24H30ClN3O4
Molecular Weight459.97 g/mol
Exact Mass459.19
IUPAC Name2-[2-(2-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc(C)nn3C)C(=O)O2)c(Cl)c1
InChIInChI=1S/C24H30ClN3O4/c1-15-26-22(28(2)27-15)13-19-21(29)14-24(32-23(19)30,17-6-4-5-7-17)11-10-16-8-9-18(31-3)12-20(16)25/h8-9,12,17,29H,4-7,10-11,13-14H2,1-3H3
InChIKeyQOKIZJASDNDANL-UHFFFAOYSA-N
XLogP4.65
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.97
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 2-[2-(2-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one (CID 68866358) is 2-[2-(2-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(2-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 2-[2-(2-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc(C)nn3C)C(=O)O2)c(Cl)c1.
What is the InChIKey of 2-[2-(2-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is QOKIZJASDNDANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O4/c1-15-26-22(28(2)27-15)13-19-21(29)14-24(32-23(19)30,17-6-4-5-7-17)11-10-16-8-9-18(31-3)12-20(16)25/h8-9,12,17,29H,4-7,10-11,13-14H2,1-3H3.
What are the key properties of 2-[2-(2-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one?
2-[2-(2-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 459.97 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 68866358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).