(2-methyl-2-adamantyl) 4-(4-ethenyl-2,3,5,6-tetrafluoroanilino)benzoate

C26H25F4NO2 — CID 167269615

IUPAC(2-methyl-2-adamantyl) 4-(4-ethenyl-2,3,5,6-tetrafluoroanilino)benzoate
SMILESC=Cc1c(F)c(F)c(Nc2ccc(C(=O)OC3(C)C4CC5CC(C4)CC3C5)cc2)c(F)c1F
InChIInChI=1S/C26H25F4NO2/c1-3-19-20(27)22(29)24(23(30)21(19)28)31-18-6-4-15(5-7-18)25(32)33-26(2)16-9-13-8-14(11-16)12-17(26)10-13/h3-7,13-14,16-17,31H,1,8-12H2,2H3
InChIKeyJLUBFQJGPTYONY-UHFFFAOYSA-N
MW459.48 g/mol
LogP7.00
Rot. Bonds5

About (2-methyl-2-adamantyl) 4-(4-ethenyl-2,3,5,6-tetrafluoroanilino)benzoate

(2-methyl-2-adamantyl) 4-(4-ethenyl-2,3,5,6-tetrafluoroanilino)benzoate (PubChem CID 167269615) has the molecular formula C26H25F4NO2 and a molecular weight of 459.48 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 4-(4-ethenyl-2,3,5,6-tetrafluoroanilino)benzoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 4-(4-ethenyl-2,3,5,6-tetrafluoroanilino)benzoate
PubChem CID167269615
Molecular FormulaC26H25F4NO2
Molecular Weight459.48 g/mol
Exact Mass459.18
IUPAC Name(2-methyl-2-adamantyl) 4-(4-ethenyl-2,3,5,6-tetrafluoroanilino)benzoate
SMILESC=Cc1c(F)c(F)c(Nc2ccc(C(=O)OC3(C)C4CC5CC(C4)CC3C5)cc2)c(F)c1F
InChIInChI=1S/C26H25F4NO2/c1-3-19-20(27)22(29)24(23(30)21(19)28)31-18-6-4-15(5-7-18)25(32)33-26(2)16-9-13-8-14(11-16)12-17(26)10-13/h3-7,13-14,16-17,31H,1,8-12H2,2H3
InChIKeyJLUBFQJGPTYONY-UHFFFAOYSA-N
XLogP7.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.48
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 4-(4-ethenyl-2,3,5,6-tetrafluoroanilino)benzoate?
The IUPAC name of (2-methyl-2-adamantyl) 4-(4-ethenyl-2,3,5,6-tetrafluoroanilino)benzoate (CID 167269615) is (2-methyl-2-adamantyl) 4-(4-ethenyl-2,3,5,6-tetrafluoroanilino)benzoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 4-(4-ethenyl-2,3,5,6-tetrafluoroanilino)benzoate?
The canonical SMILES for (2-methyl-2-adamantyl) 4-(4-ethenyl-2,3,5,6-tetrafluoroanilino)benzoate is C=Cc1c(F)c(F)c(Nc2ccc(C(=O)OC3(C)C4CC5CC(C4)CC3C5)cc2)c(F)c1F.
What is the InChIKey of (2-methyl-2-adamantyl) 4-(4-ethenyl-2,3,5,6-tetrafluoroanilino)benzoate?
The InChIKey is JLUBFQJGPTYONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4NO2/c1-3-19-20(27)22(29)24(23(30)21(19)28)31-18-6-4-15(5-7-18)25(32)33-26(2)16-9-13-8-14(11-16)12-17(26)10-13/h3-7,13-14,16-17,31H,1,8-12H2,2H3.
What are the key properties of (2-methyl-2-adamantyl) 4-(4-ethenyl-2,3,5,6-tetrafluoroanilino)benzoate?
(2-methyl-2-adamantyl) 4-(4-ethenyl-2,3,5,6-tetrafluoroanilino)benzoate has a molecular weight of 459.48 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 4-(4-ethenyl-2,3,5,6-tetrafluoroanilino)benzoate is sourced from PubChem (CID 167269615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).