2-O-[2-(4-bromophenoxy)ethyl] 1-O-undecyl benzene-1,2-dicarboxylate

C27H35BrO5 — CID 91731830

IUPAC2-O-[2-(4-bromophenoxy)ethyl] 1-O-undecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCOc1ccc(Br)cc1
InChIInChI=1S/C27H35BrO5/c1-2-3-4-5-6-7-8-9-12-19-32-26(29)24-13-10-11-14-25(24)27(30)33-21-20-31-23-17-15-22(28)16-18-23/h10-11,13-18H,2-9,12,19-21H2,1H3
InChIKeyROJPDMHJWHQHSS-UHFFFAOYSA-N
MW519.48 g/mol
LogP7.37
Rot. Bonds16

About 2-O-[2-(4-bromophenoxy)ethyl] 1-O-undecyl benzene-1,2-dicarboxylate

2-O-[2-(4-bromophenoxy)ethyl] 1-O-undecyl benzene-1,2-dicarboxylate (PubChem CID 91731830) has the molecular formula C27H35BrO5 and a molecular weight of 519.48 g/mol. Its IUPAC name is 2-O-[2-(4-bromophenoxy)ethyl] 1-O-undecyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(4-bromophenoxy)ethyl] 1-O-undecyl benzene-1,2-dicarboxylate
PubChem CID91731830
Molecular FormulaC27H35BrO5
Molecular Weight519.48 g/mol
Exact Mass518.17
IUPAC Name2-O-[2-(4-bromophenoxy)ethyl] 1-O-undecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCOc1ccc(Br)cc1
InChIInChI=1S/C27H35BrO5/c1-2-3-4-5-6-7-8-9-12-19-32-26(29)24-13-10-11-14-25(24)27(30)33-21-20-31-23-17-15-22(28)16-18-23/h10-11,13-18H,2-9,12,19-21H2,1H3
InChIKeyROJPDMHJWHQHSS-UHFFFAOYSA-N
XLogP7.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.48
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-O-[2-(4-bromophenyl)ethyl] 1-O-tridecyl benzene-1,2-dicarboxylate
CID 91727885
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
CID 172705473
CID 172705473

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(4-bromophenoxy)ethyl] 1-O-undecyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(4-bromophenoxy)ethyl] 1-O-undecyl benzene-1,2-dicarboxylate (CID 91731830) is 2-O-[2-(4-bromophenoxy)ethyl] 1-O-undecyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(4-bromophenoxy)ethyl] 1-O-undecyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(4-bromophenoxy)ethyl] 1-O-undecyl benzene-1,2-dicarboxylate is CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCOc1ccc(Br)cc1.
What is the InChIKey of 2-O-[2-(4-bromophenoxy)ethyl] 1-O-undecyl benzene-1,2-dicarboxylate?
The InChIKey is ROJPDMHJWHQHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrO5/c1-2-3-4-5-6-7-8-9-12-19-32-26(29)24-13-10-11-14-25(24)27(30)33-21-20-31-23-17-15-22(28)16-18-23/h10-11,13-18H,2-9,12,19-21H2,1H3.
What are the key properties of 2-O-[2-(4-bromophenoxy)ethyl] 1-O-undecyl benzene-1,2-dicarboxylate?
2-O-[2-(4-bromophenoxy)ethyl] 1-O-undecyl benzene-1,2-dicarboxylate has a molecular weight of 519.48 g/mol, XLogP of 7.37, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(4-bromophenoxy)ethyl] 1-O-undecyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 91731830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).