5-O-(2-bromo-4-fluorophenyl) 1-O-tridec-2-ynyl pentanedioate

C24H32BrFO4 — CID 91700616

IUPAC5-O-(2-bromo-4-fluorophenyl) 1-O-tridec-2-ynyl pentanedioate
SMILESCCCCCCCCCCC#CCOC(=O)CCCC(=O)Oc1ccc(F)cc1Br
InChIInChI=1S/C24H32BrFO4/c1-2-3-4-5-6-7-8-9-10-11-12-18-29-23(27)14-13-15-24(28)30-22-17-16-20(26)19-21(22)25/h16-17,19H,2-10,13-15,18H2,1H3
InChIKeyLEQLPUHRFBFQTG-UHFFFAOYSA-N
MW483.42 g/mol
LogP6.74
Rot. Bonds14

About 5-O-(2-bromo-4-fluorophenyl) 1-O-tridec-2-ynyl pentanedioate

5-O-(2-bromo-4-fluorophenyl) 1-O-tridec-2-ynyl pentanedioate (PubChem CID 91700616) has the molecular formula C24H32BrFO4 and a molecular weight of 483.42 g/mol. Its IUPAC name is 5-O-(2-bromo-4-fluorophenyl) 1-O-tridec-2-ynyl pentanedioate.

Molecular Properties

Compound Name5-O-(2-bromo-4-fluorophenyl) 1-O-tridec-2-ynyl pentanedioate
PubChem CID91700616
Molecular FormulaC24H32BrFO4
Molecular Weight483.42 g/mol
Exact Mass482.15
IUPAC Name5-O-(2-bromo-4-fluorophenyl) 1-O-tridec-2-ynyl pentanedioate
SMILESCCCCCCCCCCC#CCOC(=O)CCCC(=O)Oc1ccc(F)cc1Br
InChIInChI=1S/C24H32BrFO4/c1-2-3-4-5-6-7-8-9-10-11-12-18-29-23(27)14-13-15-24(28)30-22-17-16-20(26)19-21(22)25/h16-17,19H,2-10,13-15,18H2,1H3
InChIKeyLEQLPUHRFBFQTG-UHFFFAOYSA-N
XLogP6.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.42
LogP ≤ 56.74
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

10-O-(2-bromo-4-fluorophenyl) 1-O-butyl decanedioate
CID 91737783
(2-bromo-4-fluorophenyl) butanoate
CID 537734
5-O-(2,3,5-trichlorophenyl) 1-O-tridec-2-ynyl pentanedioate
CID 91700618
(4-fluoro-2-nonanoyloxyphenyl) nonanoate
CID 142724563
hept-2-ynyl hexanoate
CID 175496353
(4-fluoro-2-heptanoyloxyphenyl)methyl heptanoate
CID 172679665
4-O-(2-bromo-4-fluorophenyl) 1-O-[2-(diethylamino)ethyl] butanedioate
CID 91698963
hex-2-ynyl octanoate
CID 175943917
5-O-octan-3-yl 1-O-tridec-2-ynyl pentanedioate
CID 91706986
1-O-(5-methoxy-3-methylpentyl) 5-O-tridec-2-ynyl pentanedioate
CID 91706742
2-O-(2-bromo-4-fluorophenyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6424057
(3-bromo-2,4-difluorophenyl) pentanoate
CID 175420455

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-bromo-4-fluorophenyl) 1-O-tridec-2-ynyl pentanedioate?
The IUPAC name of 5-O-(2-bromo-4-fluorophenyl) 1-O-tridec-2-ynyl pentanedioate (CID 91700616) is 5-O-(2-bromo-4-fluorophenyl) 1-O-tridec-2-ynyl pentanedioate.
What is the SMILES notation for 5-O-(2-bromo-4-fluorophenyl) 1-O-tridec-2-ynyl pentanedioate?
The canonical SMILES for 5-O-(2-bromo-4-fluorophenyl) 1-O-tridec-2-ynyl pentanedioate is CCCCCCCCCCC#CCOC(=O)CCCC(=O)Oc1ccc(F)cc1Br.
What is the InChIKey of 5-O-(2-bromo-4-fluorophenyl) 1-O-tridec-2-ynyl pentanedioate?
The InChIKey is LEQLPUHRFBFQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrFO4/c1-2-3-4-5-6-7-8-9-10-11-12-18-29-23(27)14-13-15-24(28)30-22-17-16-20(26)19-21(22)25/h16-17,19H,2-10,13-15,18H2,1H3.
What are the key properties of 5-O-(2-bromo-4-fluorophenyl) 1-O-tridec-2-ynyl pentanedioate?
5-O-(2-bromo-4-fluorophenyl) 1-O-tridec-2-ynyl pentanedioate has a molecular weight of 483.42 g/mol, XLogP of 6.74, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-bromo-4-fluorophenyl) 1-O-tridec-2-ynyl pentanedioate is sourced from PubChem (CID 91700616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).