[3-(11-bromoundecyl)-4-(4-hexoxybenzoyl)oxyphenyl] 4-hexoxybenzoate

C43H59BrO6 — CID 101261012

IUPAC[3-(11-bromoundecyl)-4-(4-hexoxybenzoyl)oxyphenyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCC)cc3)c(CCCCCCCCCCCBr)c2)cc1
InChIInChI=1S/C43H59BrO6/c1-3-5-7-18-32-47-38-25-21-35(22-26-38)42(45)49-40-29-30-41(37(34-40)20-16-14-12-10-9-11-13-15-17-31-44)50-43(46)36-23-27-39(28-24-36)48-33-19-8-6-4-2/h21-30,34H,3-20,31-33H2,1-2H3
InChIKeyCPHUQSMLLIYIQH-UHFFFAOYSA-N
MW751.84 g/mol
LogP12.49
Rot. Bonds27

About [3-(11-bromoundecyl)-4-(4-hexoxybenzoyl)oxyphenyl] 4-hexoxybenzoate

[3-(11-bromoundecyl)-4-(4-hexoxybenzoyl)oxyphenyl] 4-hexoxybenzoate (PubChem CID 101261012) has the molecular formula C43H59BrO6 and a molecular weight of 751.84 g/mol. Its IUPAC name is [3-(11-bromoundecyl)-4-(4-hexoxybenzoyl)oxyphenyl] 4-hexoxybenzoate.

Molecular Properties

Compound Name[3-(11-bromoundecyl)-4-(4-hexoxybenzoyl)oxyphenyl] 4-hexoxybenzoate
PubChem CID101261012
Molecular FormulaC43H59BrO6
Molecular Weight751.84 g/mol
Exact Mass750.35
IUPAC Name[3-(11-bromoundecyl)-4-(4-hexoxybenzoyl)oxyphenyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCC)cc3)c(CCCCCCCCCCCBr)c2)cc1
InChIInChI=1S/C43H59BrO6/c1-3-5-7-18-32-47-38-25-21-35(22-26-38)42(45)49-40-29-30-41(37(34-40)20-16-14-12-10-9-11-13-15-17-31-44)50-43(46)36-23-27-39(28-24-36)48-33-19-8-6-4-2/h21-30,34H,3-20,31-33H2,1-2H3
InChIKeyCPHUQSMLLIYIQH-UHFFFAOYSA-N
XLogP12.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.84
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-butyl-4-[2-butyl-4-(4-decoxybenzoyl)oxyphenoxy]phenyl] 4-decoxybenzoate
CID 172766259
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
[4-[4-(6-ethenoxyhexoxy)benzoyl]oxy-3-propylphenyl] 4-(6-ethenoxyhexoxy)benzoate
CID 59227673
[3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 23374055
2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid
CID 86195892
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
[3-[8-[2,5-bis[[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy]phenyl]octyl]-4-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxyphenyl] 4-(7-prop-2-enoyloxyheptoxy)benzoate
CID 23374046
[3-[10-[2,5-bis[[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy]phenyl]decyl]-4-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxyphenyl] 4-(7-prop-2-enoyloxyheptoxy)benzoate
CID 23374048
[3-[7-[2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]phenyl]heptyl]-4-[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 23374057
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431

Frequently Asked Questions

What is the IUPAC name of [3-(11-bromoundecyl)-4-(4-hexoxybenzoyl)oxyphenyl] 4-hexoxybenzoate?
The IUPAC name of [3-(11-bromoundecyl)-4-(4-hexoxybenzoyl)oxyphenyl] 4-hexoxybenzoate (CID 101261012) is [3-(11-bromoundecyl)-4-(4-hexoxybenzoyl)oxyphenyl] 4-hexoxybenzoate.
What is the SMILES notation for [3-(11-bromoundecyl)-4-(4-hexoxybenzoyl)oxyphenyl] 4-hexoxybenzoate?
The canonical SMILES for [3-(11-bromoundecyl)-4-(4-hexoxybenzoyl)oxyphenyl] 4-hexoxybenzoate is CCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCC)cc3)c(CCCCCCCCCCCBr)c2)cc1.
What is the InChIKey of [3-(11-bromoundecyl)-4-(4-hexoxybenzoyl)oxyphenyl] 4-hexoxybenzoate?
The InChIKey is CPHUQSMLLIYIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H59BrO6/c1-3-5-7-18-32-47-38-25-21-35(22-26-38)42(45)49-40-29-30-41(37(34-40)20-16-14-12-10-9-11-13-15-17-31-44)50-43(46)36-23-27-39(28-24-36)48-33-19-8-6-4-2/h21-30,34H,3-20,31-33H2,1-2H3.
What are the key properties of [3-(11-bromoundecyl)-4-(4-hexoxybenzoyl)oxyphenyl] 4-hexoxybenzoate?
[3-(11-bromoundecyl)-4-(4-hexoxybenzoyl)oxyphenyl] 4-hexoxybenzoate has a molecular weight of 751.84 g/mol, XLogP of 12.49, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(11-bromoundecyl)-4-(4-hexoxybenzoyl)oxyphenyl] 4-hexoxybenzoate is sourced from PubChem (CID 101261012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).