2-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-heptyl benzene-1,2-dicarboxylate

C23H27BrO5 — CID 91720806

IUPAC2-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-heptyl benzene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccccc1C(=O)OCc1cc(Br)ccc1OC
InChIInChI=1S/C23H27BrO5/c1-3-4-5-6-9-14-28-22(25)19-10-7-8-11-20(19)23(26)29-16-17-15-18(24)12-13-21(17)27-2/h7-8,10-13,15H,3-6,9,14,16H2,1-2H3
InChIKeyUKBJSLYDLFRGAF-UHFFFAOYSA-N
MW463.37 g/mol
LogP5.94
Rot. Bonds11

About 2-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-heptyl benzene-1,2-dicarboxylate

2-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-heptyl benzene-1,2-dicarboxylate (PubChem CID 91720806) has the molecular formula C23H27BrO5 and a molecular weight of 463.37 g/mol. Its IUPAC name is 2-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-heptyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-heptyl benzene-1,2-dicarboxylate
PubChem CID91720806
Molecular FormulaC23H27BrO5
Molecular Weight463.37 g/mol
Exact Mass462.10
IUPAC Name2-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-heptyl benzene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccccc1C(=O)OCc1cc(Br)ccc1OC
InChIInChI=1S/C23H27BrO5/c1-3-4-5-6-9-14-28-22(25)19-10-7-8-11-20(19)23(26)29-16-17-15-18(24)12-13-21(17)27-2/h7-8,10-13,15H,3-6,9,14,16H2,1-2H3
InChIKeyUKBJSLYDLFRGAF-UHFFFAOYSA-N
XLogP5.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 55.94
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

4-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-decyl butanedioate
CID 91702955
5-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-octyl pentanedioate
CID 91708974
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
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
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
CID 172705473
CID 172705473
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421

Frequently Asked Questions

What is the IUPAC name of 2-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-heptyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-heptyl benzene-1,2-dicarboxylate (CID 91720806) is 2-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-heptyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-heptyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-heptyl benzene-1,2-dicarboxylate is CCCCCCCOC(=O)c1ccccc1C(=O)OCc1cc(Br)ccc1OC.
What is the InChIKey of 2-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-heptyl benzene-1,2-dicarboxylate?
The InChIKey is UKBJSLYDLFRGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrO5/c1-3-4-5-6-9-14-28-22(25)19-10-7-8-11-20(19)23(26)29-16-17-15-18(24)12-13-21(17)27-2/h7-8,10-13,15H,3-6,9,14,16H2,1-2H3.
What are the key properties of 2-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-heptyl benzene-1,2-dicarboxylate?
2-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-heptyl benzene-1,2-dicarboxylate has a molecular weight of 463.37 g/mol, XLogP of 5.94, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-heptyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).