11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate

C49H62BrNO4 — CID 102136783

IUPAC11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate
SMILESN#Cc1ccc(-c2ccc(OCCCCCCCCCCCOC(=O)c3ccc(-c4ccc(OCCCCCCCCCCCCBr)cc4)cc3)cc2)cc1
InChIInChI=1S/C49H62BrNO4/c50-36-16-12-8-4-1-2-5-9-13-17-38-54-48-34-30-45(31-35-48)43-24-26-46(27-25-43)49(52)55-39-19-15-11-7-3-6-10-14-18-37-53-47-32-28-44(29-33-47)42-22-20-41(40-51)21-23-42/h20-35H,1-19,36-39H2
InChIKeySAHOWGJDZKODHU-UHFFFAOYSA-N
MW808.94 g/mol
LogP14.31
Rot. Bonds29

About 11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate

11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate (PubChem CID 102136783) has the molecular formula C49H62BrNO4 and a molecular weight of 808.94 g/mol. Its IUPAC name is 11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate.

Molecular Properties

Compound Name11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate
PubChem CID102136783
Molecular FormulaC49H62BrNO4
Molecular Weight808.94 g/mol
Exact Mass807.39
IUPAC Name11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate
SMILESN#Cc1ccc(-c2ccc(OCCCCCCCCCCCOC(=O)c3ccc(-c4ccc(OCCCCCCCCCCCCBr)cc4)cc3)cc2)cc1
InChIInChI=1S/C49H62BrNO4/c50-36-16-12-8-4-1-2-5-9-13-17-38-54-48-34-30-45(31-35-48)43-24-26-46(27-25-43)49(52)55-39-19-15-11-7-3-6-10-14-18-37-53-47-32-28-44(29-33-47)42-22-20-41(40-51)21-23-42/h20-35H,1-19,36-39H2
InChIKeySAHOWGJDZKODHU-UHFFFAOYSA-N
XLogP14.31
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.94
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(4-bromobutoxy)phenyl]benzoate
CID 102136788
11-bromoundecyl 4-cyanobenzoate
CID 56605379
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate
CID 67196002
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate
CID 102092323
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate
CID 122226116
5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate
CID 102582544
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate;phenol
CID 67197364
bis[10-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]decyl] 5-[4-[10-(3,5-dibromobenzoyl)oxydecoxy]benzoyl]oxybenzene-1,3-dicarboxylate
CID 101431049
[4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate
CID 144526746
7-bromoheptyl 4-decoxybenzoate
CID 176548793
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969

Frequently Asked Questions

What is the IUPAC name of 11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate?
The IUPAC name of 11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate (CID 102136783) is 11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate.
What is the SMILES notation for 11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate?
The canonical SMILES for 11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate is N#Cc1ccc(-c2ccc(OCCCCCCCCCCCOC(=O)c3ccc(-c4ccc(OCCCCCCCCCCCCBr)cc4)cc3)cc2)cc1.
What is the InChIKey of 11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate?
The InChIKey is SAHOWGJDZKODHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62BrNO4/c50-36-16-12-8-4-1-2-5-9-13-17-38-54-48-34-30-45(31-35-48)43-24-26-46(27-25-43)49(52)55-39-19-15-11-7-3-6-10-14-18-37-53-47-32-28-44(29-33-47)42-22-20-41(40-51)21-23-42/h20-35H,1-19,36-39H2.
What are the key properties of 11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate?
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate has a molecular weight of 808.94 g/mol, XLogP of 14.31, 29 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate is sourced from PubChem (CID 102136783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).