4-O-(2-bromo-4-fluorophenyl) 1-O-[2-(diethylamino)ethyl] butanedioate

C16H21BrFNO4 — CID 91698963

IUPAC4-O-(2-bromo-4-fluorophenyl) 1-O-[2-(diethylamino)ethyl] butanedioate
SMILESCCN(CC)CCOC(=O)CCC(=O)Oc1ccc(F)cc1Br
InChIInChI=1S/C16H21BrFNO4/c1-3-19(4-2)9-10-22-15(20)7-8-16(21)23-14-6-5-12(18)11-13(14)17/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyJRNLMGWRMWEWQJ-UHFFFAOYSA-N
MW390.25 g/mol
LogP3.16
Rot. Bonds9

About 4-O-(2-bromo-4-fluorophenyl) 1-O-[2-(diethylamino)ethyl] butanedioate

4-O-(2-bromo-4-fluorophenyl) 1-O-[2-(diethylamino)ethyl] butanedioate (PubChem CID 91698963) has the molecular formula C16H21BrFNO4 and a molecular weight of 390.25 g/mol. Its IUPAC name is 4-O-(2-bromo-4-fluorophenyl) 1-O-[2-(diethylamino)ethyl] butanedioate.

Molecular Properties

Compound Name4-O-(2-bromo-4-fluorophenyl) 1-O-[2-(diethylamino)ethyl] butanedioate
PubChem CID91698963
Molecular FormulaC16H21BrFNO4
Molecular Weight390.25 g/mol
Exact Mass389.06
IUPAC Name4-O-(2-bromo-4-fluorophenyl) 1-O-[2-(diethylamino)ethyl] butanedioate
SMILESCCN(CC)CCOC(=O)CCC(=O)Oc1ccc(F)cc1Br
InChIInChI=1S/C16H21BrFNO4/c1-3-19(4-2)9-10-22-15(20)7-8-16(21)23-14-6-5-12(18)11-13(14)17/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyJRNLMGWRMWEWQJ-UHFFFAOYSA-N
XLogP3.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.25
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', '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
propyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 78907900
5-O-(2-bromo-4-fluorophenyl) 1-O-tridec-2-ynyl pentanedioate
CID 91700616
4-(2-bromo-4-fluorophenoxy)butan-2-one
CID 60666649
2-(diethylamino)ethyl 5-fluoro-2-(trifluoromethyl)benzoate
CID 91698999
bis(2-bromo-4-fluorophenyl) benzene-1,4-dicarboxylate
CID 91742491
(2-bromo-4-methylphenyl) butanoate
CID 19184226
2-(diethylamino)ethyl pentanoate
CID 14795466
2-O-(2-bromo-4-fluorophenyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6424057
(2-chloro-4-fluorophenyl) butanoate
CID 151885359
2-(2-bromo-4-fluorophenoxy)-N-methoxyacetamide
CID 51279328

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-bromo-4-fluorophenyl) 1-O-[2-(diethylamino)ethyl] butanedioate?
The IUPAC name of 4-O-(2-bromo-4-fluorophenyl) 1-O-[2-(diethylamino)ethyl] butanedioate (CID 91698963) is 4-O-(2-bromo-4-fluorophenyl) 1-O-[2-(diethylamino)ethyl] butanedioate.
What is the SMILES notation for 4-O-(2-bromo-4-fluorophenyl) 1-O-[2-(diethylamino)ethyl] butanedioate?
The canonical SMILES for 4-O-(2-bromo-4-fluorophenyl) 1-O-[2-(diethylamino)ethyl] butanedioate is CCN(CC)CCOC(=O)CCC(=O)Oc1ccc(F)cc1Br.
What is the InChIKey of 4-O-(2-bromo-4-fluorophenyl) 1-O-[2-(diethylamino)ethyl] butanedioate?
The InChIKey is JRNLMGWRMWEWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO4/c1-3-19(4-2)9-10-22-15(20)7-8-16(21)23-14-6-5-12(18)11-13(14)17/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of 4-O-(2-bromo-4-fluorophenyl) 1-O-[2-(diethylamino)ethyl] butanedioate?
4-O-(2-bromo-4-fluorophenyl) 1-O-[2-(diethylamino)ethyl] butanedioate has a molecular weight of 390.25 g/mol, XLogP of 3.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-bromo-4-fluorophenyl) 1-O-[2-(diethylamino)ethyl] butanedioate is sourced from PubChem (CID 91698963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).