(4-chloro-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate

C25H25ClF2O2 — CID 139869924

About (4-chloro-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate

(4-chloro-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate (PubChem CID 139869924) has the molecular formula C25H25ClF2O2 and a molecular weight of 430.92 g/mol. Its IUPAC name is (4-chloro-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate.

Molecular Properties

• Compound Name: (4-chloro-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
• PubChem CID: 139869924
• Molecular Formula: C25H25ClF2O2
• Molecular Weight: 430.92 g/mol
• Exact Mass: 430.15
• IUPAC Name: (4-chloro-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
• SMILES: C=CC1CCC2CC(c3ccc(C(=O)Oc4cc(F)c(Cl)c(F)c4)cc3)CCC2C1
• InChI: InChI=1S/C25H25ClF2O2/c1-2-15-3-4-20-12-19(10-9-18(20)11-15)16-5-7-17(8-6-16)25(29)30-21-13-22(27)24(26)23(28)14-21/h2,5-8,13-15,18-20H,1,3-4,9-12H2
• InChIKey: NHAQMWBEVFQDAC-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.92
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?

The IUPAC name of (4-chloro-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate (CID 139869924) is (4-chloro-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate.

What is the SMILES notation for (4-chloro-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?

The canonical SMILES for (4-chloro-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate is C=CC1CCC2CC(c3ccc(C(=O)Oc4cc(F)c(Cl)c(F)c4)cc3)CCC2C1.

What is the InChIKey of (4-chloro-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?

The InChIKey is NHAQMWBEVFQDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2O2/c1-2-15-3-4-20-12-19(10-9-18(20)11-15)16-5-7-17(8-6-16)25(29)30-21-13-22(27)24(26)23(28)14-21/h2,5-8,13-15,18-20H,1,3-4,9-12H2.

What are the key properties of (4-chloro-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?

(4-chloro-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate has a molecular weight of 430.92 g/mol, XLogP of 7.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chloro-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate is sourced from PubChem (CID 139869924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).