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

C21H30BrFO4 — CID 91729054

IUPAC1-O-[(2-bromo-5-fluorophenyl)methyl] 10-O-(2-methylpropyl) decanedioate
SMILESCC(C)COC(=O)CCCCCCCCC(=O)OCc1cc(F)ccc1Br
InChIInChI=1S/C21H30BrFO4/c1-16(2)14-26-20(24)9-7-5-3-4-6-8-10-21(25)27-15-17-13-18(23)11-12-19(17)22/h11-13,16H,3-10,14-15H2,1-2H3
InChIKeyVNYSBCAEGAJWQH-UHFFFAOYSA-N
MW445.37 g/mol
LogP5.95
Rot. Bonds13

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

1-O-[(2-bromo-5-fluorophenyl)methyl] 10-O-(2-methylpropyl) decanedioate (PubChem CID 91729054) has the molecular formula C21H30BrFO4 and a molecular weight of 445.37 g/mol. Its IUPAC name is 1-O-[(2-bromo-5-fluorophenyl)methyl] 10-O-(2-methylpropyl) decanedioate.

Molecular Properties

Compound Name1-O-[(2-bromo-5-fluorophenyl)methyl] 10-O-(2-methylpropyl) decanedioate
PubChem CID91729054
Molecular FormulaC21H30BrFO4
Molecular Weight445.37 g/mol
Exact Mass444.13
IUPAC Name1-O-[(2-bromo-5-fluorophenyl)methyl] 10-O-(2-methylpropyl) decanedioate
SMILESCC(C)COC(=O)CCCCCCCCC(=O)OCc1cc(F)ccc1Br
InChIInChI=1S/C21H30BrFO4/c1-16(2)14-26-20(24)9-7-5-3-4-6-8-10-21(25)27-15-17-13-18(23)11-12-19(17)22/h11-13,16H,3-10,14-15H2,1-2H3
InChIKeyVNYSBCAEGAJWQH-UHFFFAOYSA-N
XLogP5.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.37
LogP ≤ 55.95
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 1-O-[(2-bromo-5-fluorophenyl)methyl] 10-O-(2-methylpropyl) decanedioate?
The IUPAC name of 1-O-[(2-bromo-5-fluorophenyl)methyl] 10-O-(2-methylpropyl) decanedioate (CID 91729054) is 1-O-[(2-bromo-5-fluorophenyl)methyl] 10-O-(2-methylpropyl) decanedioate.
What is the SMILES notation for 1-O-[(2-bromo-5-fluorophenyl)methyl] 10-O-(2-methylpropyl) decanedioate?
The canonical SMILES for 1-O-[(2-bromo-5-fluorophenyl)methyl] 10-O-(2-methylpropyl) decanedioate is CC(C)COC(=O)CCCCCCCCC(=O)OCc1cc(F)ccc1Br.
What is the InChIKey of 1-O-[(2-bromo-5-fluorophenyl)methyl] 10-O-(2-methylpropyl) decanedioate?
The InChIKey is VNYSBCAEGAJWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrFO4/c1-16(2)14-26-20(24)9-7-5-3-4-6-8-10-21(25)27-15-17-13-18(23)11-12-19(17)22/h11-13,16H,3-10,14-15H2,1-2H3.
What are the key properties of 1-O-[(2-bromo-5-fluorophenyl)methyl] 10-O-(2-methylpropyl) decanedioate?
1-O-[(2-bromo-5-fluorophenyl)methyl] 10-O-(2-methylpropyl) decanedioate has a molecular weight of 445.37 g/mol, XLogP of 5.95, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2-bromo-5-fluorophenyl)methyl] 10-O-(2-methylpropyl) decanedioate is sourced from PubChem (CID 91729054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).