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

C27H34ClN3O4 — CID 91041130

About 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

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 (PubChem CID 91041130) has the molecular formula C27H34ClN3O4 and a molecular weight of 500.04 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 91041130
• Molecular Formula: C27H34ClN3O4
• Molecular Weight: 500.04 g/mol
• Exact Mass: 499.22
• IUPAC Name: 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
• SMILES: Cc1nc(CC2C(=O)CC(CCc3ccc(OCC4CC4)c(Cl)c3)(C3CCCC3)OC2=O)n(C)n1
• InChI: InChI=1S/C27H34ClN3O4/c1-17-29-25(31(2)30-17)14-21-23(32)15-27(35-26(21)33,20-5-3-4-6-20)12-11-18-9-10-24(22(28)13-18)34-16-19-7-8-19/h9-10,13,19-21H,3-8,11-12,14-16H2,1-2H3
• InChIKey: GOKXCNGWEUMMHA-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 83.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.04
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1nc(CC2C(=O)CC(CCc3ccc(OCC4CC4)c(Cl)c3)(C3CCCC3)OC2=O)n(C)n1.

What is the InChIKey of 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?

The InChIKey is GOKXCNGWEUMMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O4/c1-17-29-25(31(2)30-17)14-21-23(32)15-27(35-26(21)33,20-5-3-4-6-20)12-11-18-9-10-24(22(28)13-18)34-16-19-7-8-19/h9-10,13,19-21H,3-8,11-12,14-16H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 500.04 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 91041130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).