5-O-[2-(3-bromophenyl)ethyl] 1-O-butyl pentanedioate

C17H23BrO4 — CID 91727895

IUPAC5-O-[2-(3-bromophenyl)ethyl] 1-O-butyl pentanedioate
SMILESCCCCOC(=O)CCCC(=O)OCCc1cccc(Br)c1
InChIInChI=1S/C17H23BrO4/c1-2-3-11-21-16(19)8-5-9-17(20)22-12-10-14-6-4-7-15(18)13-14/h4,6-7,13H,2-3,5,8-12H2,1H3
InChIKeySWHNXPQDJSJNOI-UHFFFAOYSA-N
MW371.27 g/mol
LogP4.05
Rot. Bonds10

About 5-O-[2-(3-bromophenyl)ethyl] 1-O-butyl pentanedioate

5-O-[2-(3-bromophenyl)ethyl] 1-O-butyl pentanedioate (PubChem CID 91727895) has the molecular formula C17H23BrO4 and a molecular weight of 371.27 g/mol. Its IUPAC name is 5-O-[2-(3-bromophenyl)ethyl] 1-O-butyl pentanedioate.

Molecular Properties

Compound Name5-O-[2-(3-bromophenyl)ethyl] 1-O-butyl pentanedioate
PubChem CID91727895
Molecular FormulaC17H23BrO4
Molecular Weight371.27 g/mol
Exact Mass370.08
IUPAC Name5-O-[2-(3-bromophenyl)ethyl] 1-O-butyl pentanedioate
SMILESCCCCOC(=O)CCCC(=O)OCCc1cccc(Br)c1
InChIInChI=1S/C17H23BrO4/c1-2-3-11-21-16(19)8-5-9-17(20)22-12-10-14-6-4-7-15(18)13-14/h4,6-7,13H,2-3,5,8-12H2,1H3
InChIKeySWHNXPQDJSJNOI-UHFFFAOYSA-N
XLogP4.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.27
LogP ≤ 54.05
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-(3-bromophenyl)ethyl] 1-O-dodecyl pentanedioate
CID 91727902
5-O-[2-(3-bromophenyl)ethyl] 1-O-undecyl pentanedioate
CID 91727901
5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708476
2-O-[2-(3-bromophenyl)ethyl] 1-O-tridecyl benzene-1,2-dicarboxylate
CID 91727873
2-(3-chlorophenyl)ethyl pentanoate
CID 141256814
5-O-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate
CID 91727911
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
bis[(3-bromophenyl)methyl] pentanedioate
CID 91708477
5-O-[2-(3-nitrophenyl)ethyl] 1-O-nonyl pentanedioate
CID 91720015
4-O-[2-(3-chlorophenyl)ethyl] 1-O-heptyl butanedioate
CID 91716065
2-propan-2-yloxyethyl 3-(3-bromophenyl)propanoate
CID 78790223

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(3-bromophenyl)ethyl] 1-O-butyl pentanedioate?
The IUPAC name of 5-O-[2-(3-bromophenyl)ethyl] 1-O-butyl pentanedioate (CID 91727895) is 5-O-[2-(3-bromophenyl)ethyl] 1-O-butyl pentanedioate.
What is the SMILES notation for 5-O-[2-(3-bromophenyl)ethyl] 1-O-butyl pentanedioate?
The canonical SMILES for 5-O-[2-(3-bromophenyl)ethyl] 1-O-butyl pentanedioate is CCCCOC(=O)CCCC(=O)OCCc1cccc(Br)c1.
What is the InChIKey of 5-O-[2-(3-bromophenyl)ethyl] 1-O-butyl pentanedioate?
The InChIKey is SWHNXPQDJSJNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO4/c1-2-3-11-21-16(19)8-5-9-17(20)22-12-10-14-6-4-7-15(18)13-14/h4,6-7,13H,2-3,5,8-12H2,1H3.
What are the key properties of 5-O-[2-(3-bromophenyl)ethyl] 1-O-butyl pentanedioate?
5-O-[2-(3-bromophenyl)ethyl] 1-O-butyl pentanedioate has a molecular weight of 371.27 g/mol, XLogP of 4.05, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-(3-bromophenyl)ethyl] 1-O-butyl pentanedioate is sourced from PubChem (CID 91727895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).