4-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-decyl butanedioate

C22H33BrO5 — CID 91702955

IUPAC4-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-decyl butanedioate
SMILESCCCCCCCCCCOC(=O)CCC(=O)OCc1cc(Br)ccc1OC
InChIInChI=1S/C22H33BrO5/c1-3-4-5-6-7-8-9-10-15-27-21(24)13-14-22(25)28-17-18-16-19(23)11-12-20(18)26-2/h11-12,16H,3-10,13-15,17H2,1-2H3
InChIKeyHPRHLTRYAVMDRZ-UHFFFAOYSA-N
MW457.41 g/mol
LogP5.97
Rot. Bonds15

About 4-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-decyl butanedioate

4-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-decyl butanedioate (PubChem CID 91702955) has the molecular formula C22H33BrO5 and a molecular weight of 457.41 g/mol. Its IUPAC name is 4-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-decyl butanedioate.

Molecular Properties

Compound Name4-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-decyl butanedioate
PubChem CID91702955
Molecular FormulaC22H33BrO5
Molecular Weight457.41 g/mol
Exact Mass456.15
IUPAC Name4-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-decyl butanedioate
SMILESCCCCCCCCCCOC(=O)CCC(=O)OCc1cc(Br)ccc1OC
InChIInChI=1S/C22H33BrO5/c1-3-4-5-6-7-8-9-10-15-27-21(24)13-14-22(25)28-17-18-16-19(23)11-12-20(18)26-2/h11-12,16H,3-10,13-15,17H2,1-2H3
InChIKeyHPRHLTRYAVMDRZ-UHFFFAOYSA-N
XLogP5.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 55.97
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

5-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-octyl pentanedioate
CID 91708974
1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate
CID 91715717
2-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-heptyl benzene-1,2-dicarboxylate
CID 91720806
1-(5-bromo-2-methoxyphenyl)decan-2-one
CID 114964534
1-O-[(5-bromo-2-methoxyphenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91708965
4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate
CID 91712941
4-O-[2-(4-bromophenyl)ethyl] 1-O-tetradecyl butanedioate
CID 91727945
5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708472
4-O-(4-bromophenyl) 1-O-hexyl butanedioate
CID 91701472
1-O-heptyl 4-O-[(4-methoxy-3-nitrophenyl)methyl] butanedioate
CID 91702725
5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate
CID 91708468
(5-bromo-2-methoxyphenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8735025

Frequently Asked Questions

What is the IUPAC name of 4-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-decyl butanedioate?
The IUPAC name of 4-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-decyl butanedioate (CID 91702955) is 4-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-decyl butanedioate.
What is the SMILES notation for 4-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-decyl butanedioate?
The canonical SMILES for 4-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-decyl butanedioate is CCCCCCCCCCOC(=O)CCC(=O)OCc1cc(Br)ccc1OC.
What is the InChIKey of 4-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-decyl butanedioate?
The InChIKey is HPRHLTRYAVMDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BrO5/c1-3-4-5-6-7-8-9-10-15-27-21(24)13-14-22(25)28-17-18-16-19(23)11-12-20(18)26-2/h11-12,16H,3-10,13-15,17H2,1-2H3.
What are the key properties of 4-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-decyl butanedioate?
4-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-decyl butanedioate has a molecular weight of 457.41 g/mol, XLogP of 5.97, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-decyl butanedioate is sourced from PubChem (CID 91702955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).