2-O-[2-(4-bromophenyl)ethyl] 1-O-tridecyl benzene-1,2-dicarboxylate

C29H39BrO4 — CID 91727885

IUPAC2-O-[2-(4-bromophenyl)ethyl] 1-O-tridecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCc1ccc(Br)cc1
InChIInChI=1S/C29H39BrO4/c1-2-3-4-5-6-7-8-9-10-11-14-22-33-28(31)26-15-12-13-16-27(26)29(32)34-23-21-24-17-19-25(30)20-18-24/h12-13,15-20H,2-11,14,21-23H2,1H3
InChIKeyYERGUNUHRSBGPM-UHFFFAOYSA-N
MW531.53 g/mol
LogP8.32
Rot. Bonds17

About 2-O-[2-(4-bromophenyl)ethyl] 1-O-tridecyl benzene-1,2-dicarboxylate

2-O-[2-(4-bromophenyl)ethyl] 1-O-tridecyl benzene-1,2-dicarboxylate (PubChem CID 91727885) has the molecular formula C29H39BrO4 and a molecular weight of 531.53 g/mol. Its IUPAC name is 2-O-[2-(4-bromophenyl)ethyl] 1-O-tridecyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(4-bromophenyl)ethyl] 1-O-tridecyl benzene-1,2-dicarboxylate
PubChem CID91727885
Molecular FormulaC29H39BrO4
Molecular Weight531.53 g/mol
Exact Mass530.20
IUPAC Name2-O-[2-(4-bromophenyl)ethyl] 1-O-tridecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCc1ccc(Br)cc1
InChIInChI=1S/C29H39BrO4/c1-2-3-4-5-6-7-8-9-10-11-14-22-33-28(31)26-15-12-13-16-27(26)29(32)34-23-21-24-17-19-25(30)20-18-24/h12-13,15-20H,2-11,14,21-23H2,1H3
InChIKeyYERGUNUHRSBGPM-UHFFFAOYSA-N
XLogP8.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 58.32
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

2-O-[2-(3-bromophenyl)ethyl] 1-O-tridecyl benzene-1,2-dicarboxylate
CID 91727873
2-O-[2-(4-bromophenoxy)ethyl] 1-O-undecyl benzene-1,2-dicarboxylate
CID 91731830
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
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
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
1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate
CID 6422370
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(4-bromophenyl)ethyl] 1-O-tridecyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(4-bromophenyl)ethyl] 1-O-tridecyl benzene-1,2-dicarboxylate (CID 91727885) is 2-O-[2-(4-bromophenyl)ethyl] 1-O-tridecyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(4-bromophenyl)ethyl] 1-O-tridecyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(4-bromophenyl)ethyl] 1-O-tridecyl benzene-1,2-dicarboxylate is CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCc1ccc(Br)cc1.
What is the InChIKey of 2-O-[2-(4-bromophenyl)ethyl] 1-O-tridecyl benzene-1,2-dicarboxylate?
The InChIKey is YERGUNUHRSBGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39BrO4/c1-2-3-4-5-6-7-8-9-10-11-14-22-33-28(31)26-15-12-13-16-27(26)29(32)34-23-21-24-17-19-25(30)20-18-24/h12-13,15-20H,2-11,14,21-23H2,1H3.
What are the key properties of 2-O-[2-(4-bromophenyl)ethyl] 1-O-tridecyl benzene-1,2-dicarboxylate?
2-O-[2-(4-bromophenyl)ethyl] 1-O-tridecyl benzene-1,2-dicarboxylate has a molecular weight of 531.53 g/mol, XLogP of 8.32, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(4-bromophenyl)ethyl] 1-O-tridecyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 91727885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).