5-O-(4-bromophenyl) 1-O-(2,2-dichloroethyl) pentanedioate

C13H13BrCl2O4 — CID 91709047

IUPAC5-O-(4-bromophenyl) 1-O-(2,2-dichloroethyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1ccc(Br)cc1)OCC(Cl)Cl
InChIInChI=1S/C13H13BrCl2O4/c14-9-4-6-10(7-5-9)20-13(18)3-1-2-12(17)19-8-11(15)16/h4-7,11H,1-3,8H2
InChIKeyYIAYPMNMJAFAQY-UHFFFAOYSA-N
MW384.05 g/mol
LogP3.87
Rot. Bonds7

About 5-O-(4-bromophenyl) 1-O-(2,2-dichloroethyl) pentanedioate

5-O-(4-bromophenyl) 1-O-(2,2-dichloroethyl) pentanedioate (PubChem CID 91709047) has the molecular formula C13H13BrCl2O4 and a molecular weight of 384.05 g/mol. Its IUPAC name is 5-O-(4-bromophenyl) 1-O-(2,2-dichloroethyl) pentanedioate.

Molecular Properties

Compound Name5-O-(4-bromophenyl) 1-O-(2,2-dichloroethyl) pentanedioate
PubChem CID91709047
Molecular FormulaC13H13BrCl2O4
Molecular Weight384.05 g/mol
Exact Mass381.94
IUPAC Name5-O-(4-bromophenyl) 1-O-(2,2-dichloroethyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1ccc(Br)cc1)OCC(Cl)Cl
InChIInChI=1S/C13H13BrCl2O4/c14-9-4-6-10(7-5-9)20-13(18)3-1-2-12(17)19-8-11(15)16/h4-7,11H,1-3,8H2
InChIKeyYIAYPMNMJAFAQY-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.05
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate
CID 91729127
5-O-(4-bromophenyl) 1-O-(2-ethylhexyl) pentanedioate
CID 91706056
(4-bromophenyl) 4-(4-bromophenoxy)butanoate
CID 14661638
4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate
CID 91701571
1-O-(2,2-dichloroethyl) 5-O-(3-ethylphenyl) pentanedioate
CID 91711661
4-O-(4-bromophenyl) 1-O-propyl butanedioate
CID 91702581
4-O-(4-bromophenyl) 1-O-hexyl butanedioate
CID 91701472
4-O-(3-chlorophenyl) 1-O-(2,2-dichloroethyl) butanedioate
CID 91701518
(4-bromophenyl) 4-(4-methylphenoxy)butanoate
CID 19184274
5-O-(2-chloro-6-fluorophenyl) 1-O-(2,2-dichloroethyl) pentanedioate
CID 91709321
5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate
CID 91718068
2-methylpropyl 2-[2-(4-bromophenoxy)-2-oxoethoxy]acetate
CID 91726186

Frequently Asked Questions

What is the IUPAC name of 5-O-(4-bromophenyl) 1-O-(2,2-dichloroethyl) pentanedioate?
The IUPAC name of 5-O-(4-bromophenyl) 1-O-(2,2-dichloroethyl) pentanedioate (CID 91709047) is 5-O-(4-bromophenyl) 1-O-(2,2-dichloroethyl) pentanedioate.
What is the SMILES notation for 5-O-(4-bromophenyl) 1-O-(2,2-dichloroethyl) pentanedioate?
The canonical SMILES for 5-O-(4-bromophenyl) 1-O-(2,2-dichloroethyl) pentanedioate is O=C(CCCC(=O)Oc1ccc(Br)cc1)OCC(Cl)Cl.
What is the InChIKey of 5-O-(4-bromophenyl) 1-O-(2,2-dichloroethyl) pentanedioate?
The InChIKey is YIAYPMNMJAFAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrCl2O4/c14-9-4-6-10(7-5-9)20-13(18)3-1-2-12(17)19-8-11(15)16/h4-7,11H,1-3,8H2.
What are the key properties of 5-O-(4-bromophenyl) 1-O-(2,2-dichloroethyl) pentanedioate?
5-O-(4-bromophenyl) 1-O-(2,2-dichloroethyl) pentanedioate has a molecular weight of 384.05 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(4-bromophenyl) 1-O-(2,2-dichloroethyl) pentanedioate is sourced from PubChem (CID 91709047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).