1-bromo-2-fluoro-4-iodobenzene;methyl 6-(4-bromo-3-fluorophenyl)hex-5-ynoate;methyl hex-5-ynoate

C26H25Br2F2IO4 — CID 158316008

IUPAC1-bromo-2-fluoro-4-iodobenzene;methyl 6-(4-bromo-3-fluorophenyl)hex-5-ynoate;methyl hex-5-ynoate
SMILESC#CCCCC(=O)OC.COC(=O)CCCC#Cc1ccc(Br)c(F)c1.Fc1cc(I)ccc1Br
InChIInChI=1S/C13H12BrFO2.C7H10O2.C6H3BrFI/c1-17-13(16)6-4-2-3-5-10-7-8-11(14)12(15)9-10;1-3-4-5-6-7(8)9-2;7-5-2-1-4(9)3-6(5)8/h7-9H,2,4,6H2,1H3;1H,4-6H2,2H3;1-3H
InChIKeyGOGPTYHFRDYMQW-UHFFFAOYSA-N
MW726.19 g/mol
LogP7.44
Rot. Bonds6

About 1-bromo-2-fluoro-4-iodobenzene;methyl 6-(4-bromo-3-fluorophenyl)hex-5-ynoate;methyl hex-5-ynoate

1-bromo-2-fluoro-4-iodobenzene;methyl 6-(4-bromo-3-fluorophenyl)hex-5-ynoate;methyl hex-5-ynoate (PubChem CID 158316008) has the molecular formula C26H25Br2F2IO4 and a molecular weight of 726.19 g/mol. Its IUPAC name is 1-bromo-2-fluoro-4-iodobenzene;methyl 6-(4-bromo-3-fluorophenyl)hex-5-ynoate;methyl hex-5-ynoate.

Molecular Properties

Compound Name1-bromo-2-fluoro-4-iodobenzene;methyl 6-(4-bromo-3-fluorophenyl)hex-5-ynoate;methyl hex-5-ynoate
PubChem CID158316008
Molecular FormulaC26H25Br2F2IO4
Molecular Weight726.19 g/mol
Exact Mass723.91
IUPAC Name1-bromo-2-fluoro-4-iodobenzene;methyl 6-(4-bromo-3-fluorophenyl)hex-5-ynoate;methyl hex-5-ynoate
SMILESC#CCCCC(=O)OC.COC(=O)CCCC#Cc1ccc(Br)c(F)c1.Fc1cc(I)ccc1Br
InChIInChI=1S/C13H12BrFO2.C7H10O2.C6H3BrFI/c1-17-13(16)6-4-2-3-5-10-7-8-11(14)12(15)9-10;1-3-4-5-6-7(8)9-2;7-5-2-1-4(9)3-6(5)8/h7-9H,2,4,6H2,1H3;1H,4-6H2,2H3;1-3H
InChIKeyGOGPTYHFRDYMQW-UHFFFAOYSA-N
XLogP7.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.19
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-4-iodobenzene;methyl 6-(4-bromo-3-fluorophenyl)hex-5-ynoate;methyl hex-5-ynoate?
The IUPAC name of 1-bromo-2-fluoro-4-iodobenzene;methyl 6-(4-bromo-3-fluorophenyl)hex-5-ynoate;methyl hex-5-ynoate (CID 158316008) is 1-bromo-2-fluoro-4-iodobenzene;methyl 6-(4-bromo-3-fluorophenyl)hex-5-ynoate;methyl hex-5-ynoate.
What is the SMILES notation for 1-bromo-2-fluoro-4-iodobenzene;methyl 6-(4-bromo-3-fluorophenyl)hex-5-ynoate;methyl hex-5-ynoate?
The canonical SMILES for 1-bromo-2-fluoro-4-iodobenzene;methyl 6-(4-bromo-3-fluorophenyl)hex-5-ynoate;methyl hex-5-ynoate is C#CCCCC(=O)OC.COC(=O)CCCC#Cc1ccc(Br)c(F)c1.Fc1cc(I)ccc1Br.
What is the InChIKey of 1-bromo-2-fluoro-4-iodobenzene;methyl 6-(4-bromo-3-fluorophenyl)hex-5-ynoate;methyl hex-5-ynoate?
The InChIKey is GOGPTYHFRDYMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFO2.C7H10O2.C6H3BrFI/c1-17-13(16)6-4-2-3-5-10-7-8-11(14)12(15)9-10;1-3-4-5-6-7(8)9-2;7-5-2-1-4(9)3-6(5)8/h7-9H,2,4,6H2,1H3;1H,4-6H2,2H3;1-3H.
What are the key properties of 1-bromo-2-fluoro-4-iodobenzene;methyl 6-(4-bromo-3-fluorophenyl)hex-5-ynoate;methyl hex-5-ynoate?
1-bromo-2-fluoro-4-iodobenzene;methyl 6-(4-bromo-3-fluorophenyl)hex-5-ynoate;methyl hex-5-ynoate has a molecular weight of 726.19 g/mol, XLogP of 7.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-4-iodobenzene;methyl 6-(4-bromo-3-fluorophenyl)hex-5-ynoate;methyl hex-5-ynoate is sourced from PubChem (CID 158316008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).