2-O-(2-bromo-4-fluorophenyl) 1-O-pentyl benzene-1,2-dicarboxylate

C19H18BrFO4 — CID 6424057

IUPAC2-O-(2-bromo-4-fluorophenyl) 1-O-pentyl benzene-1,2-dicarboxylate
SMILESCCCCCOC(=O)c1ccccc1C(=O)Oc1ccc(F)cc1Br
InChIInChI=1S/C19H18BrFO4/c1-2-3-6-11-24-18(22)14-7-4-5-8-15(14)19(23)25-17-10-9-13(21)12-16(17)20/h4-5,7-10,12H,2-3,6,11H2,1H3
InChIKeyPNQXILMQSARIOS-UHFFFAOYSA-N
MW409.25 g/mol
LogP5.15
Rot. Bonds7

About 2-O-(2-bromo-4-fluorophenyl) 1-O-pentyl benzene-1,2-dicarboxylate

2-O-(2-bromo-4-fluorophenyl) 1-O-pentyl benzene-1,2-dicarboxylate (PubChem CID 6424057) has the molecular formula C19H18BrFO4 and a molecular weight of 409.25 g/mol. Its IUPAC name is 2-O-(2-bromo-4-fluorophenyl) 1-O-pentyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-bromo-4-fluorophenyl) 1-O-pentyl benzene-1,2-dicarboxylate
PubChem CID6424057
Molecular FormulaC19H18BrFO4
Molecular Weight409.25 g/mol
Exact Mass408.04
IUPAC Name2-O-(2-bromo-4-fluorophenyl) 1-O-pentyl benzene-1,2-dicarboxylate
SMILESCCCCCOC(=O)c1ccccc1C(=O)Oc1ccc(F)cc1Br
InChIInChI=1S/C19H18BrFO4/c1-2-3-6-11-24-18(22)14-7-4-5-8-15(14)19(23)25-17-10-9-13(21)12-16(17)20/h4-5,7-10,12H,2-3,6,11H2,1H3
InChIKeyPNQXILMQSARIOS-UHFFFAOYSA-N
XLogP5.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.25
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate
CID 91720603
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
butyl 2-bromo-5-fluorobenzoate
CID 112724264
1-O-heptyl 2-O-naphthalen-1-yl benzene-1,2-dicarboxylate
CID 6423492
CID 172705473
CID 172705473
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-bromo-4-fluorophenyl) 1-O-pentyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-bromo-4-fluorophenyl) 1-O-pentyl benzene-1,2-dicarboxylate (CID 6424057) is 2-O-(2-bromo-4-fluorophenyl) 1-O-pentyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-bromo-4-fluorophenyl) 1-O-pentyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-bromo-4-fluorophenyl) 1-O-pentyl benzene-1,2-dicarboxylate is CCCCCOC(=O)c1ccccc1C(=O)Oc1ccc(F)cc1Br.
What is the InChIKey of 2-O-(2-bromo-4-fluorophenyl) 1-O-pentyl benzene-1,2-dicarboxylate?
The InChIKey is PNQXILMQSARIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFO4/c1-2-3-6-11-24-18(22)14-7-4-5-8-15(14)19(23)25-17-10-9-13(21)12-16(17)20/h4-5,7-10,12H,2-3,6,11H2,1H3.
What are the key properties of 2-O-(2-bromo-4-fluorophenyl) 1-O-pentyl benzene-1,2-dicarboxylate?
2-O-(2-bromo-4-fluorophenyl) 1-O-pentyl benzene-1,2-dicarboxylate has a molecular weight of 409.25 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-bromo-4-fluorophenyl) 1-O-pentyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6424057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).