(2,3,4,5,6-pentafluorophenyl) 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate

C26H23ClF7NO5 — CID 146192993

About (2,3,4,5,6-pentafluorophenyl) 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate

(2,3,4,5,6-pentafluorophenyl) 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate (PubChem CID 146192993) has the molecular formula C26H23ClF7NO5 and a molecular weight of 597.91 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
• PubChem CID: 146192993
• Molecular Formula: C26H23ClF7NO5
• Molecular Weight: 597.91 g/mol
• Exact Mass: 597.12
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
• SMILES: Cc1c(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc(Cl)c2c1OC(C)(C1CCC(N3CC(OC(F)F)C3)CC1)O2
• InChI: InChI=1S/C26H23ClF7NO5/c1-10-14(24(36)38-23-19(31)17(29)16(28)18(30)20(23)32)7-15(27)22-21(10)39-26(2,40-22)11-3-5-12(6-4-11)35-8-13(9-35)37-25(33)34/h7,11-13,25H,3-6,8-9H2,1-2H3
• InChIKey: SZMBGPKZHHINSG-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.91
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate (CID 146192993) is (2,3,4,5,6-pentafluorophenyl) 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate is Cc1c(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc(Cl)c2c1OC(C)(C1CCC(N3CC(OC(F)F)C3)CC1)O2.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?

The InChIKey is SZMBGPKZHHINSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF7NO5/c1-10-14(24(36)38-23-19(31)17(29)16(28)18(30)20(23)32)7-15(27)22-21(10)39-26(2,40-22)11-3-5-12(6-4-11)35-8-13(9-35)37-25(33)34/h7,11-13,25H,3-6,8-9H2,1-2H3.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?

(2,3,4,5,6-pentafluorophenyl) 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate has a molecular weight of 597.91 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 146192993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).