(3-fluoro-4-methylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate

C26H28F2O2 — CID 139867146

IUPAC(3-fluoro-4-methylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate
SMILESC=CC1CCC2CC(c3ccc(C(=O)Oc4ccc(C)c(F)c4)c(F)c3)CCC2C1
InChIInChI=1S/C26H28F2O2/c1-3-17-5-6-19-13-20(8-7-18(19)12-17)21-9-11-23(25(28)14-21)26(29)30-22-10-4-16(2)24(27)15-22/h3-4,9-11,14-15,17-20H,1,5-8,12-13H2,2H3
InChIKeyFGXOKVOFBTZQJQ-UHFFFAOYSA-N
MW410.50 g/mol
LogP6.98
Rot. Bonds4

About (3-fluoro-4-methylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate

(3-fluoro-4-methylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate (PubChem CID 139867146) has the molecular formula C26H28F2O2 and a molecular weight of 410.50 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate
PubChem CID139867146
Molecular FormulaC26H28F2O2
Molecular Weight410.50 g/mol
Exact Mass410.21
IUPAC Name(3-fluoro-4-methylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate
SMILESC=CC1CCC2CC(c3ccc(C(=O)Oc4ccc(C)c(F)c4)c(F)c3)CCC2C1
InChIInChI=1S/C26H28F2O2/c1-3-17-5-6-19-13-20(8-7-18(19)12-17)21-9-11-23(25(28)14-21)26(29)30-22-10-4-16(2)24(27)15-22/h3-4,9-11,14-15,17-20H,1,5-8,12-13H2,2H3
InChIKeyFGXOKVOFBTZQJQ-UHFFFAOYSA-N
XLogP6.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate?
The IUPAC name of (3-fluoro-4-methylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate (CID 139867146) is (3-fluoro-4-methylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate.
What is the SMILES notation for (3-fluoro-4-methylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate?
The canonical SMILES for (3-fluoro-4-methylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate is C=CC1CCC2CC(c3ccc(C(=O)Oc4ccc(C)c(F)c4)c(F)c3)CCC2C1.
What is the InChIKey of (3-fluoro-4-methylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate?
The InChIKey is FGXOKVOFBTZQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2O2/c1-3-17-5-6-19-13-20(8-7-18(19)12-17)21-9-11-23(25(28)14-21)26(29)30-22-10-4-16(2)24(27)15-22/h3-4,9-11,14-15,17-20H,1,5-8,12-13H2,2H3.
What are the key properties of (3-fluoro-4-methylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate?
(3-fluoro-4-methylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate has a molecular weight of 410.50 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate is sourced from PubChem (CID 139867146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).