10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-hexyl decanedioate

C23H34BrFO4 — CID 91729056

IUPAC10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-hexyl decanedioate
SMILESCCCCCCOC(=O)CCCCCCCCC(=O)OCc1cc(F)ccc1Br
InChIInChI=1S/C23H34BrFO4/c1-2-3-4-11-16-28-22(26)12-9-7-5-6-8-10-13-23(27)29-18-19-17-20(25)14-15-21(19)24/h14-15,17H,2-13,16,18H2,1H3
InChIKeyFSBVBZVQAMBYNT-UHFFFAOYSA-N
MW473.42 g/mol
LogP6.88
Rot. Bonds16

About 10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-hexyl decanedioate

10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-hexyl decanedioate (PubChem CID 91729056) has the molecular formula C23H34BrFO4 and a molecular weight of 473.42 g/mol. Its IUPAC name is 10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-hexyl decanedioate.

Molecular Properties

Compound Name10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-hexyl decanedioate
PubChem CID91729056
Molecular FormulaC23H34BrFO4
Molecular Weight473.42 g/mol
Exact Mass472.16
IUPAC Name10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-hexyl decanedioate
SMILESCCCCCCOC(=O)CCCCCCCCC(=O)OCc1cc(F)ccc1Br
InChIInChI=1S/C23H34BrFO4/c1-2-3-4-11-16-28-22(26)12-9-7-5-6-8-10-13-23(27)29-18-19-17-20(25)14-15-21(19)24/h14-15,17H,2-13,16,18H2,1H3
InChIKeyFSBVBZVQAMBYNT-UHFFFAOYSA-N
XLogP6.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.42
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-hexyl decanedioate?
The IUPAC name of 10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-hexyl decanedioate (CID 91729056) is 10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-hexyl decanedioate.
What is the SMILES notation for 10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-hexyl decanedioate?
The canonical SMILES for 10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-hexyl decanedioate is CCCCCCOC(=O)CCCCCCCCC(=O)OCc1cc(F)ccc1Br.
What is the InChIKey of 10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-hexyl decanedioate?
The InChIKey is FSBVBZVQAMBYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34BrFO4/c1-2-3-4-11-16-28-22(26)12-9-7-5-6-8-10-13-23(27)29-18-19-17-20(25)14-15-21(19)24/h14-15,17H,2-13,16,18H2,1H3.
What are the key properties of 10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-hexyl decanedioate?
10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-hexyl decanedioate has a molecular weight of 473.42 g/mol, XLogP of 6.88, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-hexyl decanedioate is sourced from PubChem (CID 91729056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).