4-[(Z)-3-bromo-4-(2-methylphenyl)-4-phenylbut-3-enoxy]butyl 2,2,2-trifluoroacetate

C23H24BrF3O3 — CID 102140567

IUPAC4-[(Z)-3-bromo-4-(2-methylphenyl)-4-phenylbut-3-enoxy]butyl 2,2,2-trifluoroacetate
SMILESCc1ccccc1/C(=C(\Br)CCOCCCCOC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C23H24BrF3O3/c1-17-9-5-6-12-19(17)21(18-10-3-2-4-11-18)20(24)13-16-29-14-7-8-15-30-22(28)23(25,26)27/h2-6,9-12H,7-8,13-16H2,1H3/b21-20-
InChIKeyBRFREHROWKBPQV-MRCUWXFGSA-N
MW485.34 g/mol
LogP6.44
Rot. Bonds10

About 4-[(Z)-3-bromo-4-(2-methylphenyl)-4-phenylbut-3-enoxy]butyl 2,2,2-trifluoroacetate

4-[(Z)-3-bromo-4-(2-methylphenyl)-4-phenylbut-3-enoxy]butyl 2,2,2-trifluoroacetate (PubChem CID 102140567) has the molecular formula C23H24BrF3O3 and a molecular weight of 485.34 g/mol. Its IUPAC name is 4-[(Z)-3-bromo-4-(2-methylphenyl)-4-phenylbut-3-enoxy]butyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-[(Z)-3-bromo-4-(2-methylphenyl)-4-phenylbut-3-enoxy]butyl 2,2,2-trifluoroacetate
PubChem CID102140567
Molecular FormulaC23H24BrF3O3
Molecular Weight485.34 g/mol
Exact Mass484.09
IUPAC Name4-[(Z)-3-bromo-4-(2-methylphenyl)-4-phenylbut-3-enoxy]butyl 2,2,2-trifluoroacetate
SMILESCc1ccccc1/C(=C(\Br)CCOCCCCOC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C23H24BrF3O3/c1-17-9-5-6-12-19(17)21(18-10-3-2-4-11-18)20(24)13-16-29-14-7-8-15-30-22(28)23(25,26)27/h2-6,9-12H,7-8,13-16H2,1H3/b21-20-
InChIKeyBRFREHROWKBPQV-MRCUWXFGSA-N
XLogP6.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.34
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-bromo-4-(2-methylphenyl)-4-phenylbut-3-enoxy]butyl 2,2,2-trifluoroacetate?
The IUPAC name of 4-[(Z)-3-bromo-4-(2-methylphenyl)-4-phenylbut-3-enoxy]butyl 2,2,2-trifluoroacetate (CID 102140567) is 4-[(Z)-3-bromo-4-(2-methylphenyl)-4-phenylbut-3-enoxy]butyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 4-[(Z)-3-bromo-4-(2-methylphenyl)-4-phenylbut-3-enoxy]butyl 2,2,2-trifluoroacetate?
The canonical SMILES for 4-[(Z)-3-bromo-4-(2-methylphenyl)-4-phenylbut-3-enoxy]butyl 2,2,2-trifluoroacetate is Cc1ccccc1/C(=C(\Br)CCOCCCCOC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 4-[(Z)-3-bromo-4-(2-methylphenyl)-4-phenylbut-3-enoxy]butyl 2,2,2-trifluoroacetate?
The InChIKey is BRFREHROWKBPQV-MRCUWXFGSA-N. The full InChI is InChI=1S/C23H24BrF3O3/c1-17-9-5-6-12-19(17)21(18-10-3-2-4-11-18)20(24)13-16-29-14-7-8-15-30-22(28)23(25,26)27/h2-6,9-12H,7-8,13-16H2,1H3/b21-20-.
What are the key properties of 4-[(Z)-3-bromo-4-(2-methylphenyl)-4-phenylbut-3-enoxy]butyl 2,2,2-trifluoroacetate?
4-[(Z)-3-bromo-4-(2-methylphenyl)-4-phenylbut-3-enoxy]butyl 2,2,2-trifluoroacetate has a molecular weight of 485.34 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-bromo-4-(2-methylphenyl)-4-phenylbut-3-enoxy]butyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 102140567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).