(4-cyano-3,5-difluorophenyl) 7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate

C27H35F2NO2 — CID 22045637

About (4-cyano-3,5-difluorophenyl) 7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate

(4-cyano-3,5-difluorophenyl) 7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate (PubChem CID 22045637) has the molecular formula C27H35F2NO2 and a molecular weight of 443.58 g/mol. Its IUPAC name is (4-cyano-3,5-difluorophenyl) 7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate.

Molecular Properties

• Compound Name: (4-cyano-3,5-difluorophenyl) 7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate
• PubChem CID: 22045637
• Molecular Formula: C27H35F2NO2
• Molecular Weight: 443.58 g/mol
• Exact Mass: 443.26
• IUPAC Name: (4-cyano-3,5-difluorophenyl) 7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate
• SMILES: CCCCCC1CCC2C(CCC3CC(C(=O)Oc4cc(F)c(C#N)c(F)c4)CCC32)C1
• InChI: InChI=1S/C27H35F2NO2/c1-2-3-4-5-17-6-10-22-18(12-17)7-8-19-13-20(9-11-23(19)22)27(31)32-21-14-25(28)24(16-30)26(29)15-21/h14-15,17-20,22-23H,2-13H2,1H3
• InChIKey: DMYDIZABSDCITK-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 50.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.58
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorophenyl) 7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate?

The IUPAC name of (4-cyano-3,5-difluorophenyl) 7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate (CID 22045637) is (4-cyano-3,5-difluorophenyl) 7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate.

What is the SMILES notation for (4-cyano-3,5-difluorophenyl) 7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate?

The canonical SMILES for (4-cyano-3,5-difluorophenyl) 7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate is CCCCCC1CCC2C(CCC3CC(C(=O)Oc4cc(F)c(C#N)c(F)c4)CCC32)C1.

What is the InChIKey of (4-cyano-3,5-difluorophenyl) 7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate?

The InChIKey is DMYDIZABSDCITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2NO2/c1-2-3-4-5-17-6-10-22-18(12-17)7-8-19-13-20(9-11-23(19)22)27(31)32-21-14-25(28)24(16-30)26(29)15-21/h14-15,17-20,22-23H,2-13H2,1H3.

What are the key properties of (4-cyano-3,5-difluorophenyl) 7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate?

(4-cyano-3,5-difluorophenyl) 7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate has a molecular weight of 443.58 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyano-3,5-difluorophenyl) 7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate is sourced from PubChem (CID 22045637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).