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

C22H32BrFO4 — CID 91729055

IUPAC10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-pentyl decanedioate
SMILESCCCCCOC(=O)CCCCCCCCC(=O)OCc1cc(F)ccc1Br
InChIInChI=1S/C22H32BrFO4/c1-2-3-10-15-27-21(25)11-8-6-4-5-7-9-12-22(26)28-17-18-16-19(24)13-14-20(18)23/h13-14,16H,2-12,15,17H2,1H3
InChIKeyJQFCHXLQQKLBEO-UHFFFAOYSA-N
MW459.40 g/mol
LogP6.49
Rot. Bonds15

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

10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-pentyl decanedioate (PubChem CID 91729055) has the molecular formula C22H32BrFO4 and a molecular weight of 459.40 g/mol. Its IUPAC name is 10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-pentyl decanedioate.

Molecular Properties

Compound Name10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-pentyl decanedioate
PubChem CID91729055
Molecular FormulaC22H32BrFO4
Molecular Weight459.40 g/mol
Exact Mass458.15
IUPAC Name10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-pentyl decanedioate
SMILESCCCCCOC(=O)CCCCCCCCC(=O)OCc1cc(F)ccc1Br
InChIInChI=1S/C22H32BrFO4/c1-2-3-10-15-27-21(25)11-8-6-4-5-7-9-12-22(26)28-17-18-16-19(24)13-14-20(18)23/h13-14,16H,2-12,15,17H2,1H3
InChIKeyJQFCHXLQQKLBEO-UHFFFAOYSA-N
XLogP6.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.40
LogP ≤ 56.49
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-pentyl decanedioate?
The IUPAC name of 10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-pentyl decanedioate (CID 91729055) is 10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-pentyl decanedioate.
What is the SMILES notation for 10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-pentyl decanedioate?
The canonical SMILES for 10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-pentyl decanedioate is CCCCCOC(=O)CCCCCCCCC(=O)OCc1cc(F)ccc1Br.
What is the InChIKey of 10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-pentyl decanedioate?
The InChIKey is JQFCHXLQQKLBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrFO4/c1-2-3-10-15-27-21(25)11-8-6-4-5-7-9-12-22(26)28-17-18-16-19(24)13-14-20(18)23/h13-14,16H,2-12,15,17H2,1H3.
What are the key properties of 10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-pentyl decanedioate?
10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-pentyl decanedioate has a molecular weight of 459.40 g/mol, XLogP of 6.49, 15 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-pentyl decanedioate is sourced from PubChem (CID 91729055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).