6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione

C25H32ClN3O5 — CID 90772802

IUPAC6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Cc3nc(C)nn3C)C(=O)O2)cc1Cl
InChIInChI=1S/C25H32ClN3O5/c1-15-27-23(29(2)28-15)12-18-20(30)14-25(34-24(18)31,17-7-5-6-8-17)10-9-16-11-19(26)22(33-4)13-21(16)32-3/h11,13,17-18H,5-10,12,14H2,1-4H3
InChIKeyBUAQXGYAQFYFAN-UHFFFAOYSA-N
MW490.00 g/mol
LogP4.03
Rot. Bonds8

About 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione (PubChem CID 90772802) has the molecular formula C25H32ClN3O5 and a molecular weight of 490.00 g/mol. Its IUPAC name is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione
PubChem CID90772802
Molecular FormulaC25H32ClN3O5
Molecular Weight490.00 g/mol
Exact Mass489.20
IUPAC Name6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Cc3nc(C)nn3C)C(=O)O2)cc1Cl
InChIInChI=1S/C25H32ClN3O5/c1-15-27-23(29(2)28-15)12-18-20(30)14-25(34-24(18)31,17-7-5-6-8-17)10-9-16-11-19(26)22(33-4)13-21(16)32-3/h11,13,17-18H,5-10,12,14H2,1-4H3
InChIKeyBUAQXGYAQFYFAN-UHFFFAOYSA-N
XLogP4.03
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.00
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-[2-[3-Chloro-4-(difluoromethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione
CID 90901209
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one
CID 58762255
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one
CID 58762678
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3H-pyran-6-one
CID 58764217
6-[2-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione
CID 90775823
6-[2-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione
CID 90897869
Methyl 5-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate
CID 90913702
6-[2-(2-Chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione
CID 90946090
6-[2-[3-Chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione
CID 91041130
6-[2-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione
CID 91044755
6-[2-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione
CID 91299550
6-[2-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 91347249

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione?
The IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione (CID 90772802) is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione.
What is the SMILES notation for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione?
The canonical SMILES for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione is COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Cc3nc(C)nn3C)C(=O)O2)cc1Cl.
What is the InChIKey of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione?
The InChIKey is BUAQXGYAQFYFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O5/c1-15-27-23(29(2)28-15)12-18-20(30)14-25(34-24(18)31,17-7-5-6-8-17)10-9-16-11-19(26)22(33-4)13-21(16)32-3/h11,13,17-18H,5-10,12,14H2,1-4H3.
What are the key properties of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione?
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione has a molecular weight of 490.00 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 90772802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).