5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate

C43H42N2O7 — CID 102582544

IUPAC5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate
SMILESN#Cc1ccc(-c2ccc(OCCCCCOC(=O)c3ccc(-c4ccc(OCCCCCCOc5ccc([N+](=O)[O-])cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C43H42N2O7/c44-32-33-8-10-34(11-9-33)36-16-22-41(23-17-36)50-30-6-3-7-31-52-43(46)38-14-12-35(13-15-38)37-18-24-40(25-19-37)49-28-4-1-2-5-29-51-42-26-20-39(21-27-42)45(47)48/h8-27H,1-7,28-31H2
InChIKeyNHAGCNGPNJYKBI-UHFFFAOYSA-N
MW698.82 g/mol
LogP10.22
Rot. Bonds20

About 5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate

5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate (PubChem CID 102582544) has the molecular formula C43H42N2O7 and a molecular weight of 698.82 g/mol. Its IUPAC name is 5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate.

Molecular Properties

Compound Name5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate
PubChem CID102582544
Molecular FormulaC43H42N2O7
Molecular Weight698.82 g/mol
Exact Mass698.30
IUPAC Name5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate
SMILESN#Cc1ccc(-c2ccc(OCCCCCOC(=O)c3ccc(-c4ccc(OCCCCCCOc5ccc([N+](=O)[O-])cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C43H42N2O7/c44-32-33-8-10-34(11-9-33)36-16-22-41(23-17-36)50-30-6-3-7-31-52-43(46)38-14-12-35(13-15-38)37-18-24-40(25-19-37)49-28-4-1-2-5-29-51-42-26-20-39(21-27-42)45(47)48/h8-27H,1-7,28-31H2
InChIKeyNHAGCNGPNJYKBI-UHFFFAOYSA-N
XLogP10.22
TPSA120.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.82
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate
CID 122226116
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(4-bromobutoxy)phenyl]benzoate
CID 102136788
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate
CID 67196002
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate
CID 102136783
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate
CID 102092323
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate;phenol
CID 67197364
6-(6-cyanonaphthalen-2-yl)oxyhexyl 3,5-dinitrobenzoate
CID 151895809
[4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate
CID 144526746
bis[10-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]decyl] 5-[4-[10-(3,5-dibromobenzoyl)oxydecoxy]benzoyl]oxybenzene-1,3-dicarboxylate
CID 101431049
11-bromoundecyl 4-cyanobenzoate
CID 56605379
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate?
The IUPAC name of 5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate (CID 102582544) is 5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate.
What is the SMILES notation for 5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate?
The canonical SMILES for 5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate is N#Cc1ccc(-c2ccc(OCCCCCOC(=O)c3ccc(-c4ccc(OCCCCCCOc5ccc([N+](=O)[O-])cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate?
The InChIKey is NHAGCNGPNJYKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N2O7/c44-32-33-8-10-34(11-9-33)36-16-22-41(23-17-36)50-30-6-3-7-31-52-43(46)38-14-12-35(13-15-38)37-18-24-40(25-19-37)49-28-4-1-2-5-29-51-42-26-20-39(21-27-42)45(47)48/h8-27H,1-7,28-31H2.
What are the key properties of 5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate?
5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate has a molecular weight of 698.82 g/mol, XLogP of 10.22, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate is sourced from PubChem (CID 102582544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).