(2,3-difluoro-4-prop-2-enoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate

C28H29F3O3 — CID 139868943

About (2,3-difluoro-4-prop-2-enoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate

(2,3-difluoro-4-prop-2-enoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate (PubChem CID 139868943) has the molecular formula C28H29F3O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is (2,3-difluoro-4-prop-2-enoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate.

Molecular Properties

• Compound Name: (2,3-difluoro-4-prop-2-enoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate
• PubChem CID: 139868943
• Molecular Formula: C28H29F3O3
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.21
• IUPAC Name: (2,3-difluoro-4-prop-2-enoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate
• SMILES: C=CCOc1ccc(OC(=O)c2ccc(C3CCC4CC(C=C)CCC4C3)cc2F)c(F)c1F
• InChI: InChI=1S/C28H29F3O3/c1-3-13-33-24-11-12-25(27(31)26(24)30)34-28(32)22-10-9-21(16-23(22)29)20-8-7-18-14-17(4-2)5-6-19(18)15-20/h3-4,9-12,16-20H,1-2,5-8,13-15H2
• InChIKey: HMONSFPKBHXMNX-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-prop-2-enoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate?

The IUPAC name of (2,3-difluoro-4-prop-2-enoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate (CID 139868943) is (2,3-difluoro-4-prop-2-enoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate.

What is the SMILES notation for (2,3-difluoro-4-prop-2-enoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate?

The canonical SMILES for (2,3-difluoro-4-prop-2-enoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate is C=CCOc1ccc(OC(=O)c2ccc(C3CCC4CC(C=C)CCC4C3)cc2F)c(F)c1F.

What is the InChIKey of (2,3-difluoro-4-prop-2-enoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate?

The InChIKey is HMONSFPKBHXMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3O3/c1-3-13-33-24-11-12-25(27(31)26(24)30)34-28(32)22-10-9-21(16-23(22)29)20-8-7-18-14-17(4-2)5-6-19(18)15-20/h3-4,9-12,16-20H,1-2,5-8,13-15H2.

What are the key properties of (2,3-difluoro-4-prop-2-enoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate?

(2,3-difluoro-4-prop-2-enoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate has a molecular weight of 470.53 g/mol, XLogP of 7.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3-difluoro-4-prop-2-enoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate is sourced from PubChem (CID 139868943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).