5-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-octyl pentanedioate

C21H31BrO5 — CID 91708974

IUPAC5-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-octyl pentanedioate
SMILESCCCCCCCCOC(=O)CCCC(=O)OCc1cc(Br)ccc1OC
InChIInChI=1S/C21H31BrO5/c1-3-4-5-6-7-8-14-26-20(23)10-9-11-21(24)27-16-17-15-18(22)12-13-19(17)25-2/h12-13,15H,3-11,14,16H2,1-2H3
InChIKeySLNCBMPMXNEGID-UHFFFAOYSA-N
MW443.38 g/mol
LogP5.57
Rot. Bonds14

About 5-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-octyl pentanedioate

5-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-octyl pentanedioate (PubChem CID 91708974) has the molecular formula C21H31BrO5 and a molecular weight of 443.38 g/mol. Its IUPAC name is 5-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-octyl pentanedioate.

Molecular Properties

Compound Name5-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-octyl pentanedioate
PubChem CID91708974
Molecular FormulaC21H31BrO5
Molecular Weight443.38 g/mol
Exact Mass442.14
IUPAC Name5-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-octyl pentanedioate
SMILESCCCCCCCCOC(=O)CCCC(=O)OCc1cc(Br)ccc1OC
InChIInChI=1S/C21H31BrO5/c1-3-4-5-6-7-8-14-26-20(23)10-9-11-21(24)27-16-17-15-18(22)12-13-19(17)25-2/h12-13,15H,3-11,14,16H2,1-2H3
InChIKeySLNCBMPMXNEGID-UHFFFAOYSA-N
XLogP5.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.38
LogP ≤ 55.57
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
1-O-[(5-bromo-2-methoxyphenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91708965
2-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-heptyl benzene-1,2-dicarboxylate
CID 91720806
1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate
CID 91715717
5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708472
5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate
CID 91708468
1-(5-bromo-2-methoxyphenyl)decan-2-one
CID 114964534
5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708476
5-O-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate
CID 91727911
5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-tridecyl pentanedioate
CID 91708997
5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-nonyl pentanedioate
CID 91708993
1-O-hexadecyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
CID 91708125

Frequently Asked Questions

What is the IUPAC name of 5-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-octyl pentanedioate?
The IUPAC name of 5-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-octyl pentanedioate (CID 91708974) is 5-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-octyl pentanedioate.
What is the SMILES notation for 5-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-octyl pentanedioate?
The canonical SMILES for 5-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-octyl pentanedioate is CCCCCCCCOC(=O)CCCC(=O)OCc1cc(Br)ccc1OC.
What is the InChIKey of 5-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-octyl pentanedioate?
The InChIKey is SLNCBMPMXNEGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrO5/c1-3-4-5-6-7-8-14-26-20(23)10-9-11-21(24)27-16-17-15-18(22)12-13-19(17)25-2/h12-13,15H,3-11,14,16H2,1-2H3.
What are the key properties of 5-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-octyl pentanedioate?
5-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-octyl pentanedioate has a molecular weight of 443.38 g/mol, XLogP of 5.57, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-octyl pentanedioate is sourced from PubChem (CID 91708974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).