4-O-[2-(2-bromophenyl)ethyl] 1-O-decyl butanedioate

C22H33BrO4 — CID 91727956

IUPAC4-O-[2-(2-bromophenyl)ethyl] 1-O-decyl butanedioate
SMILESCCCCCCCCCCOC(=O)CCC(=O)OCCc1ccccc1Br
InChIInChI=1S/C22H33BrO4/c1-2-3-4-5-6-7-8-11-17-26-21(24)14-15-22(25)27-18-16-19-12-9-10-13-20(19)23/h9-10,12-13H,2-8,11,14-18H2,1H3
InChIKeyRDEHZSOYSHBRFC-UHFFFAOYSA-N
MW441.41 g/mol
LogP6.00
Rot. Bonds15

About 4-O-[2-(2-bromophenyl)ethyl] 1-O-decyl butanedioate

4-O-[2-(2-bromophenyl)ethyl] 1-O-decyl butanedioate (PubChem CID 91727956) has the molecular formula C22H33BrO4 and a molecular weight of 441.41 g/mol. Its IUPAC name is 4-O-[2-(2-bromophenyl)ethyl] 1-O-decyl butanedioate.

Molecular Properties

Compound Name4-O-[2-(2-bromophenyl)ethyl] 1-O-decyl butanedioate
PubChem CID91727956
Molecular FormulaC22H33BrO4
Molecular Weight441.41 g/mol
Exact Mass440.16
IUPAC Name4-O-[2-(2-bromophenyl)ethyl] 1-O-decyl butanedioate
SMILESCCCCCCCCCCOC(=O)CCC(=O)OCCc1ccccc1Br
InChIInChI=1S/C22H33BrO4/c1-2-3-4-5-6-7-8-11-17-26-21(24)14-15-22(25)27-18-16-19-12-9-10-13-20(19)23/h9-10,12-13H,2-8,11,14-18H2,1H3
InChIKeyRDEHZSOYSHBRFC-UHFFFAOYSA-N
XLogP6.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.41
LogP ≤ 56.00
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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Related Compounds

5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate
CID 91708468
4-O-[2-(2-fluorophenyl)ethyl] 1-O-hexadecyl butanedioate
CID 91711428
4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate
CID 91720922
1-O-butyl 4-O-[2-(2-fluorophenyl)ethyl] butanedioate
CID 91711418
4-O-[2-(4-bromophenyl)ethyl] 1-O-tetradecyl butanedioate
CID 91727945
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
1-O-butyl 10-O-[2-(2-chlorophenyl)ethyl] decanedioate
CID 91715987
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate
CID 91715717

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(2-bromophenyl)ethyl] 1-O-decyl butanedioate?
The IUPAC name of 4-O-[2-(2-bromophenyl)ethyl] 1-O-decyl butanedioate (CID 91727956) is 4-O-[2-(2-bromophenyl)ethyl] 1-O-decyl butanedioate.
What is the SMILES notation for 4-O-[2-(2-bromophenyl)ethyl] 1-O-decyl butanedioate?
The canonical SMILES for 4-O-[2-(2-bromophenyl)ethyl] 1-O-decyl butanedioate is CCCCCCCCCCOC(=O)CCC(=O)OCCc1ccccc1Br.
What is the InChIKey of 4-O-[2-(2-bromophenyl)ethyl] 1-O-decyl butanedioate?
The InChIKey is RDEHZSOYSHBRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BrO4/c1-2-3-4-5-6-7-8-11-17-26-21(24)14-15-22(25)27-18-16-19-12-9-10-13-20(19)23/h9-10,12-13H,2-8,11,14-18H2,1H3.
What are the key properties of 4-O-[2-(2-bromophenyl)ethyl] 1-O-decyl butanedioate?
4-O-[2-(2-bromophenyl)ethyl] 1-O-decyl butanedioate has a molecular weight of 441.41 g/mol, XLogP of 6.00, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(2-bromophenyl)ethyl] 1-O-decyl butanedioate is sourced from PubChem (CID 91727956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).