(2,3-difluoro-4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate

C28H32F2O2 — CID 139866590

About (2,3-difluoro-4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate

(2,3-difluoro-4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate (PubChem CID 139866590) has the molecular formula C28H32F2O2 and a molecular weight of 438.56 g/mol. Its IUPAC name is (2,3-difluoro-4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate.

Molecular Properties

• Compound Name: (2,3-difluoro-4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
• PubChem CID: 139866590
• Molecular Formula: C28H32F2O2
• Molecular Weight: 438.56 g/mol
• Exact Mass: 438.24
• IUPAC Name: (2,3-difluoro-4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
• SMILES: C=CCCC1CCC2CC(c3ccc(C(=O)Oc4ccc(C)c(F)c4F)cc3)CCC2C1
• InChI: InChI=1S/C28H32F2O2/c1-3-4-5-19-7-8-24-17-23(14-13-22(24)16-19)20-9-11-21(12-10-20)28(31)32-25-15-6-18(2)26(29)27(25)30/h3,6,9-12,15,19,22-24H,1,4-5,7-8,13-14,16-17H2,2H3
• InChIKey: HGUNRWVUTIIDHF-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.56
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?

The IUPAC name of (2,3-difluoro-4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate (CID 139866590) is (2,3-difluoro-4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate.

What is the SMILES notation for (2,3-difluoro-4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?

The canonical SMILES for (2,3-difluoro-4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate is C=CCCC1CCC2CC(c3ccc(C(=O)Oc4ccc(C)c(F)c4F)cc3)CCC2C1.

What is the InChIKey of (2,3-difluoro-4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?

The InChIKey is HGUNRWVUTIIDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2O2/c1-3-4-5-19-7-8-24-17-23(14-13-22(24)16-19)20-9-11-21(12-10-20)28(31)32-25-15-6-18(2)26(29)27(25)30/h3,6,9-12,15,19,22-24H,1,4-5,7-8,13-14,16-17H2,2H3.

What are the key properties of (2,3-difluoro-4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?

(2,3-difluoro-4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate has a molecular weight of 438.56 g/mol, XLogP of 7.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3-difluoro-4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate is sourced from PubChem (CID 139866590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).