4-[4,4-bis(4-bromophenyl)-3-iodobut-3-enoxy]butyl 2,2,2-trifluoroacetate

C22H20Br2F3IO3 — CID 102140563

IUPAC4-[4,4-bis(4-bromophenyl)-3-iodobut-3-enoxy]butyl 2,2,2-trifluoroacetate
SMILESO=C(OCCCCOCCC(I)=C(c1ccc(Br)cc1)c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C22H20Br2F3IO3/c23-17-7-3-15(4-8-17)20(16-5-9-18(24)10-6-16)19(28)11-14-30-12-1-2-13-31-21(29)22(25,26)27/h3-10H,1-2,11-14H2
InChIKeyQWDGOKBWVIFLSC-UHFFFAOYSA-N
MW676.11 g/mol
LogP7.70
Rot. Bonds10

About 4-[4,4-bis(4-bromophenyl)-3-iodobut-3-enoxy]butyl 2,2,2-trifluoroacetate

4-[4,4-bis(4-bromophenyl)-3-iodobut-3-enoxy]butyl 2,2,2-trifluoroacetate (PubChem CID 102140563) has the molecular formula C22H20Br2F3IO3 and a molecular weight of 676.11 g/mol. Its IUPAC name is 4-[4,4-bis(4-bromophenyl)-3-iodobut-3-enoxy]butyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-[4,4-bis(4-bromophenyl)-3-iodobut-3-enoxy]butyl 2,2,2-trifluoroacetate
PubChem CID102140563
Molecular FormulaC22H20Br2F3IO3
Molecular Weight676.11 g/mol
Exact Mass673.88
IUPAC Name4-[4,4-bis(4-bromophenyl)-3-iodobut-3-enoxy]butyl 2,2,2-trifluoroacetate
SMILESO=C(OCCCCOCCC(I)=C(c1ccc(Br)cc1)c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C22H20Br2F3IO3/c23-17-7-3-15(4-8-17)20(16-5-9-18(24)10-6-16)19(28)11-14-30-12-1-2-13-31-21(29)22(25,26)27/h3-10H,1-2,11-14H2
InChIKeyQWDGOKBWVIFLSC-UHFFFAOYSA-N
XLogP7.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.11
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Bromophenyl)ethynyl-phenyliodanium;2,2,2-trifluoroacetate
CID 71725870
1-(4-Bromobenzyl)cyclohexyl trifluoroacetate
CID 67156148
1-Bromo-4-iodobenzene;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate;ethyl 2,2-difluoropropanoate
CID 157334480
2-(4-Bromophenyl)-2,2-difluoroethanol;[2-(4-bromophenyl)-2,2-difluoroethyl] acetate
CID 159440889
1-Bromo-4-iodobenzene;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate
CID 161484609
4-(3-Iodo-4,4-diphenylbut-3-enoxy)butyl 2,2,2-trifluoroacetate
CID 102140558
4-(3-Bromo-4,4-diphenylbut-3-enoxy)butyl 2,2,2-trifluoroacetate
CID 102140564
4-[3-Bromo-4,4-bis(4-methylphenyl)but-3-enoxy]butyl 2,2,2-trifluoroacetate
CID 102140565
4-[3-Bromo-4,4-bis(3-methylphenyl)but-3-enoxy]butyl 2,2,2-trifluoroacetate
CID 102140566
4-[(Z)-3-bromo-4-(2-methylphenyl)-4-phenylbut-3-enoxy]butyl 2,2,2-trifluoroacetate
CID 102140567
4-Bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate
CID 157069618
4-Bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate;methane
CID 162002564

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-bis(4-bromophenyl)-3-iodobut-3-enoxy]butyl 2,2,2-trifluoroacetate?
The IUPAC name of 4-[4,4-bis(4-bromophenyl)-3-iodobut-3-enoxy]butyl 2,2,2-trifluoroacetate (CID 102140563) is 4-[4,4-bis(4-bromophenyl)-3-iodobut-3-enoxy]butyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 4-[4,4-bis(4-bromophenyl)-3-iodobut-3-enoxy]butyl 2,2,2-trifluoroacetate?
The canonical SMILES for 4-[4,4-bis(4-bromophenyl)-3-iodobut-3-enoxy]butyl 2,2,2-trifluoroacetate is O=C(OCCCCOCCC(I)=C(c1ccc(Br)cc1)c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of 4-[4,4-bis(4-bromophenyl)-3-iodobut-3-enoxy]butyl 2,2,2-trifluoroacetate?
The InChIKey is QWDGOKBWVIFLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2F3IO3/c23-17-7-3-15(4-8-17)20(16-5-9-18(24)10-6-16)19(28)11-14-30-12-1-2-13-31-21(29)22(25,26)27/h3-10H,1-2,11-14H2.
What are the key properties of 4-[4,4-bis(4-bromophenyl)-3-iodobut-3-enoxy]butyl 2,2,2-trifluoroacetate?
4-[4,4-bis(4-bromophenyl)-3-iodobut-3-enoxy]butyl 2,2,2-trifluoroacetate has a molecular weight of 676.11 g/mol, XLogP of 7.70, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-bis(4-bromophenyl)-3-iodobut-3-enoxy]butyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 102140563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).