10-O-(2-bromo-4-fluorophenyl) 1-O-butyl decanedioate

C20H28BrFO4 — CID 91737783

IUPAC10-O-(2-bromo-4-fluorophenyl) 1-O-butyl decanedioate
SMILESCCCCOC(=O)CCCCCCCCC(=O)Oc1ccc(F)cc1Br
InChIInChI=1S/C20H28BrFO4/c1-2-3-14-25-19(23)10-8-6-4-5-7-9-11-20(24)26-18-13-12-16(22)15-17(18)21/h12-13,15H,2-11,14H2,1H3
InChIKeyLDMZQYFZLNFBKO-UHFFFAOYSA-N
MW431.34 g/mol
LogP5.96
Rot. Bonds13

About 10-O-(2-bromo-4-fluorophenyl) 1-O-butyl decanedioate

10-O-(2-bromo-4-fluorophenyl) 1-O-butyl decanedioate (PubChem CID 91737783) has the molecular formula C20H28BrFO4 and a molecular weight of 431.34 g/mol. Its IUPAC name is 10-O-(2-bromo-4-fluorophenyl) 1-O-butyl decanedioate.

Molecular Properties

Compound Name10-O-(2-bromo-4-fluorophenyl) 1-O-butyl decanedioate
PubChem CID91737783
Molecular FormulaC20H28BrFO4
Molecular Weight431.34 g/mol
Exact Mass430.12
IUPAC Name10-O-(2-bromo-4-fluorophenyl) 1-O-butyl decanedioate
SMILESCCCCOC(=O)CCCCCCCCC(=O)Oc1ccc(F)cc1Br
InChIInChI=1S/C20H28BrFO4/c1-2-3-14-25-19(23)10-8-6-4-5-7-9-11-20(24)26-18-13-12-16(22)15-17(18)21/h12-13,15H,2-11,14H2,1H3
InChIKeyLDMZQYFZLNFBKO-UHFFFAOYSA-N
XLogP5.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.34
LogP ≤ 55.96
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-bromo-4-fluorophenyl) butanoate
CID 537734
5-O-(2-bromo-4-fluorophenyl) 1-O-tridec-2-ynyl pentanedioate
CID 91700616
4-O-(2-bromo-4-fluorophenyl) 1-O-[2-(diethylamino)ethyl] butanedioate
CID 91698963
1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate
CID 91712671
(4-fluoro-2-nonanoyloxyphenyl) nonanoate
CID 142724563
6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
CID 91713613
1-O-butyl 5-O-(2-fluorophenyl) pentanedioate
CID 91709020
(4-fluoro-2-heptanoyloxyphenyl)methyl heptanoate
CID 172679665
2-O-(2-bromo-4-fluorophenyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6424057
propyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 78907900
10-O-(2-fluorophenyl) 1-O-propyl decanedioate
CID 91736313
10-O-(3,5-difluorophenyl) 1-O-pentyl decanedioate
CID 91729268

Frequently Asked Questions

What is the IUPAC name of 10-O-(2-bromo-4-fluorophenyl) 1-O-butyl decanedioate?
The IUPAC name of 10-O-(2-bromo-4-fluorophenyl) 1-O-butyl decanedioate (CID 91737783) is 10-O-(2-bromo-4-fluorophenyl) 1-O-butyl decanedioate.
What is the SMILES notation for 10-O-(2-bromo-4-fluorophenyl) 1-O-butyl decanedioate?
The canonical SMILES for 10-O-(2-bromo-4-fluorophenyl) 1-O-butyl decanedioate is CCCCOC(=O)CCCCCCCCC(=O)Oc1ccc(F)cc1Br.
What is the InChIKey of 10-O-(2-bromo-4-fluorophenyl) 1-O-butyl decanedioate?
The InChIKey is LDMZQYFZLNFBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrFO4/c1-2-3-14-25-19(23)10-8-6-4-5-7-9-11-20(24)26-18-13-12-16(22)15-17(18)21/h12-13,15H,2-11,14H2,1H3.
What are the key properties of 10-O-(2-bromo-4-fluorophenyl) 1-O-butyl decanedioate?
10-O-(2-bromo-4-fluorophenyl) 1-O-butyl decanedioate has a molecular weight of 431.34 g/mol, XLogP of 5.96, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(2-bromo-4-fluorophenyl) 1-O-butyl decanedioate is sourced from PubChem (CID 91737783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).