4-[3-bromo-4,4-bis(3-methylphenyl)but-3-enoxy]butyl 2,2,2-trifluoroacetate

C24H26BrF3O3 — CID 102140566

IUPAC4-[3-bromo-4,4-bis(3-methylphenyl)but-3-enoxy]butyl 2,2,2-trifluoroacetate
SMILESCc1cccc(C(=C(Br)CCOCCCCOC(=O)C(F)(F)F)c2cccc(C)c2)c1
InChIInChI=1S/C24H26BrF3O3/c1-17-7-5-9-19(15-17)22(20-10-6-8-18(2)16-20)21(25)11-14-30-12-3-4-13-31-23(29)24(26,27)28/h5-10,15-16H,3-4,11-14H2,1-2H3
InChIKeyRMQOQFPLNOCJSG-UHFFFAOYSA-N
MW499.37 g/mol
LogP6.75
Rot. Bonds10

About 4-[3-bromo-4,4-bis(3-methylphenyl)but-3-enoxy]butyl 2,2,2-trifluoroacetate

4-[3-bromo-4,4-bis(3-methylphenyl)but-3-enoxy]butyl 2,2,2-trifluoroacetate (PubChem CID 102140566) has the molecular formula C24H26BrF3O3 and a molecular weight of 499.37 g/mol. Its IUPAC name is 4-[3-bromo-4,4-bis(3-methylphenyl)but-3-enoxy]butyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-[3-bromo-4,4-bis(3-methylphenyl)but-3-enoxy]butyl 2,2,2-trifluoroacetate
PubChem CID102140566
Molecular FormulaC24H26BrF3O3
Molecular Weight499.37 g/mol
Exact Mass498.10
IUPAC Name4-[3-bromo-4,4-bis(3-methylphenyl)but-3-enoxy]butyl 2,2,2-trifluoroacetate
SMILESCc1cccc(C(=C(Br)CCOCCCCOC(=O)C(F)(F)F)c2cccc(C)c2)c1
InChIInChI=1S/C24H26BrF3O3/c1-17-7-5-9-19(15-17)22(20-10-6-8-18(2)16-20)21(25)11-14-30-12-3-4-13-31-23(29)24(26,27)28/h5-10,15-16H,3-4,11-14H2,1-2H3
InChIKeyRMQOQFPLNOCJSG-UHFFFAOYSA-N
XLogP6.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.37
LogP ≤ 56.75
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-[3-bromo-4,4-bis(3-methylphenyl)but-3-enoxy]butyl 2,2,2-trifluoroacetate?
The IUPAC name of 4-[3-bromo-4,4-bis(3-methylphenyl)but-3-enoxy]butyl 2,2,2-trifluoroacetate (CID 102140566) is 4-[3-bromo-4,4-bis(3-methylphenyl)but-3-enoxy]butyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 4-[3-bromo-4,4-bis(3-methylphenyl)but-3-enoxy]butyl 2,2,2-trifluoroacetate?
The canonical SMILES for 4-[3-bromo-4,4-bis(3-methylphenyl)but-3-enoxy]butyl 2,2,2-trifluoroacetate is Cc1cccc(C(=C(Br)CCOCCCCOC(=O)C(F)(F)F)c2cccc(C)c2)c1.
What is the InChIKey of 4-[3-bromo-4,4-bis(3-methylphenyl)but-3-enoxy]butyl 2,2,2-trifluoroacetate?
The InChIKey is RMQOQFPLNOCJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrF3O3/c1-17-7-5-9-19(15-17)22(20-10-6-8-18(2)16-20)21(25)11-14-30-12-3-4-13-31-23(29)24(26,27)28/h5-10,15-16H,3-4,11-14H2,1-2H3.
What are the key properties of 4-[3-bromo-4,4-bis(3-methylphenyl)but-3-enoxy]butyl 2,2,2-trifluoroacetate?
4-[3-bromo-4,4-bis(3-methylphenyl)but-3-enoxy]butyl 2,2,2-trifluoroacetate has a molecular weight of 499.37 g/mol, XLogP of 6.75, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-4,4-bis(3-methylphenyl)but-3-enoxy]butyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 102140566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).