(4-cyano-2,3-difluorophenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

C27H33F2NO2 — CID 139869644

About (4-cyano-2,3-difluorophenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

(4-cyano-2,3-difluorophenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139869644) has the molecular formula C27H33F2NO2 and a molecular weight of 441.56 g/mol. Its IUPAC name is (4-cyano-2,3-difluorophenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: (4-cyano-2,3-difluorophenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• PubChem CID: 139869644
• Molecular Formula: C27H33F2NO2
• Molecular Weight: 441.56 g/mol
• Exact Mass: 441.25
• IUPAC Name: (4-cyano-2,3-difluorophenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• SMILES: C/C=C/C1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(C#N)c(F)c3F)C2)CC1
• InChI: InChI=1S/C27H33F2NO2/c1-2-4-17-7-9-18(10-8-17)19-11-13-22-20(15-19)5-3-6-23(22)27(31)32-24-14-12-21(16-30)25(28)26(24)29/h2,4,12,14,17-20,22-23H,3,5-11,13,15H2,1H3/b4-2+
• InChIKey: JFSHFIISHNZBPV-DUXPYHPUSA-N
• XLogP: 6.96
• TPSA: 50.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.56
LogP ≤ 5	6.96
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 (4-cyano-2,3-difluorophenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The IUPAC name of (4-cyano-2,3-difluorophenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139869644) is (4-cyano-2,3-difluorophenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

What is the SMILES notation for (4-cyano-2,3-difluorophenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The canonical SMILES for (4-cyano-2,3-difluorophenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is C/C=C/C1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(C#N)c(F)c3F)C2)CC1.

What is the InChIKey of (4-cyano-2,3-difluorophenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The InChIKey is JFSHFIISHNZBPV-DUXPYHPUSA-N. The full InChI is InChI=1S/C27H33F2NO2/c1-2-4-17-7-9-18(10-8-17)19-11-13-22-20(15-19)5-3-6-23(22)27(31)32-24-14-12-21(16-30)25(28)26(24)29/h2,4,12,14,17-20,22-23H,3,5-11,13,15H2,1H3/b4-2+.

What are the key properties of (4-cyano-2,3-difluorophenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

(4-cyano-2,3-difluorophenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 441.56 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyano-2,3-difluorophenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139869644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).