6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate

C45H46N2O7 — CID 122226116

IUPAC6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate
SMILESN#Cc1ccc(-c2ccc(OCCCCCCOC(=O)c3ccc(-c4ccc(OCCCCCCCOc5ccc([N+](=O)[O-])cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C45H46N2O7/c46-34-35-10-12-36(13-11-35)38-18-24-42(25-19-38)52-32-8-4-5-9-33-54-45(48)40-16-14-37(15-17-40)39-20-26-43(27-21-39)51-30-6-2-1-3-7-31-53-44-28-22-41(23-29-44)47(49)50/h10-29H,1-9,30-33H2
InChIKeyICKRGXZLEMJYKV-UHFFFAOYSA-N
MW726.87 g/mol
LogP11.00
Rot. Bonds22

About 6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate

6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate (PubChem CID 122226116) has the molecular formula C45H46N2O7 and a molecular weight of 726.87 g/mol. Its IUPAC name is 6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate.

Molecular Properties

Compound Name6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate
PubChem CID122226116
Molecular FormulaC45H46N2O7
Molecular Weight726.87 g/mol
Exact Mass726.33
IUPAC Name6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate
SMILESN#Cc1ccc(-c2ccc(OCCCCCCOC(=O)c3ccc(-c4ccc(OCCCCCCCOc5ccc([N+](=O)[O-])cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C45H46N2O7/c46-34-35-10-12-36(13-11-35)38-18-24-42(25-19-38)52-32-8-4-5-9-33-54-45(48)40-16-14-37(15-17-40)39-20-26-43(27-21-39)51-30-6-2-1-3-7-31-53-44-28-22-41(23-29-44)47(49)50/h10-29H,1-9,30-33H2
InChIKeyICKRGXZLEMJYKV-UHFFFAOYSA-N
XLogP11.00
TPSA120.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.87
LogP ≤ 511.00
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

5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate
CID 102582544
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 6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate?
The IUPAC name of 6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate (CID 122226116) is 6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate.
What is the SMILES notation for 6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate?
The canonical SMILES for 6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate is N#Cc1ccc(-c2ccc(OCCCCCCOC(=O)c3ccc(-c4ccc(OCCCCCCCOc5ccc([N+](=O)[O-])cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate?
The InChIKey is ICKRGXZLEMJYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N2O7/c46-34-35-10-12-36(13-11-35)38-18-24-42(25-19-38)52-32-8-4-5-9-33-54-45(48)40-16-14-37(15-17-40)39-20-26-43(27-21-39)51-30-6-2-1-3-7-31-53-44-28-22-41(23-29-44)47(49)50/h10-29H,1-9,30-33H2.
What are the key properties of 6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate?
6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate has a molecular weight of 726.87 g/mol, XLogP of 11.00, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate is sourced from PubChem (CID 122226116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).