7-[4-(4-cyanophenyl)phenoxy]heptyl 5-amino-2-[4-amino-2-[7-[4-(4-cyanophenyl)phenoxy]heptoxycarbonyl]phenyl]benzoate

C54H54N4O6 — CID 102383847

IUPAC7-[4-(4-cyanophenyl)phenoxy]heptyl 5-amino-2-[4-amino-2-[7-[4-(4-cyanophenyl)phenoxy]heptoxycarbonyl]phenyl]benzoate
SMILESN#Cc1ccc(-c2ccc(OCCCCCCCOC(=O)c3cc(N)ccc3-c3ccc(N)cc3C(=O)OCCCCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H54N4O6/c55-37-39-11-15-41(16-12-39)43-19-25-47(26-20-43)61-31-7-3-1-5-9-33-63-53(59)51-35-45(57)23-29-49(51)50-30-24-46(58)36-52(50)54(60)64-34-10-6-2-4-8-32-62-48-27-21-44(22-28-48)42-17-13-40(38-56)14-18-42/h11-30,35-36H,1-10,31-34,57-58H2
InChIKeyCSSRTLAFMPIIMY-UHFFFAOYSA-N
MW855.05 g/mol
LogP11.97
Rot. Bonds23

About 7-[4-(4-cyanophenyl)phenoxy]heptyl 5-amino-2-[4-amino-2-[7-[4-(4-cyanophenyl)phenoxy]heptoxycarbonyl]phenyl]benzoate

7-[4-(4-cyanophenyl)phenoxy]heptyl 5-amino-2-[4-amino-2-[7-[4-(4-cyanophenyl)phenoxy]heptoxycarbonyl]phenyl]benzoate (PubChem CID 102383847) has the molecular formula C54H54N4O6 and a molecular weight of 855.05 g/mol. Its IUPAC name is 7-[4-(4-cyanophenyl)phenoxy]heptyl 5-amino-2-[4-amino-2-[7-[4-(4-cyanophenyl)phenoxy]heptoxycarbonyl]phenyl]benzoate.

Molecular Properties

Compound Name7-[4-(4-cyanophenyl)phenoxy]heptyl 5-amino-2-[4-amino-2-[7-[4-(4-cyanophenyl)phenoxy]heptoxycarbonyl]phenyl]benzoate
PubChem CID102383847
Molecular FormulaC54H54N4O6
Molecular Weight855.05 g/mol
Exact Mass854.40
IUPAC Name7-[4-(4-cyanophenyl)phenoxy]heptyl 5-amino-2-[4-amino-2-[7-[4-(4-cyanophenyl)phenoxy]heptoxycarbonyl]phenyl]benzoate
SMILESN#Cc1ccc(-c2ccc(OCCCCCCCOC(=O)c3cc(N)ccc3-c3ccc(N)cc3C(=O)OCCCCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H54N4O6/c55-37-39-11-15-41(16-12-39)43-19-25-47(26-20-43)61-31-7-3-1-5-9-33-63-53(59)51-35-45(57)23-29-49(51)50-30-24-46(58)36-52(50)54(60)64-34-10-6-2-4-8-32-62-48-27-21-44(22-28-48)42-17-13-40(38-56)14-18-42/h11-30,35-36H,1-10,31-34,57-58H2
InChIKeyCSSRTLAFMPIIMY-UHFFFAOYSA-N
XLogP11.97
TPSA170.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.05
LogP ≤ 511.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

9-[4-(4-cyanophenyl)phenoxy]nonyl 2,5-dichlorobenzoate
CID 100962222
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(4-bromobutoxy)phenyl]benzoate
CID 102136788
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate
CID 102136783
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate
CID 67196002
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate
CID 102092323
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate
CID 100954905
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
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
6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate
CID 122226116

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-cyanophenyl)phenoxy]heptyl 5-amino-2-[4-amino-2-[7-[4-(4-cyanophenyl)phenoxy]heptoxycarbonyl]phenyl]benzoate?
The IUPAC name of 7-[4-(4-cyanophenyl)phenoxy]heptyl 5-amino-2-[4-amino-2-[7-[4-(4-cyanophenyl)phenoxy]heptoxycarbonyl]phenyl]benzoate (CID 102383847) is 7-[4-(4-cyanophenyl)phenoxy]heptyl 5-amino-2-[4-amino-2-[7-[4-(4-cyanophenyl)phenoxy]heptoxycarbonyl]phenyl]benzoate.
What is the SMILES notation for 7-[4-(4-cyanophenyl)phenoxy]heptyl 5-amino-2-[4-amino-2-[7-[4-(4-cyanophenyl)phenoxy]heptoxycarbonyl]phenyl]benzoate?
The canonical SMILES for 7-[4-(4-cyanophenyl)phenoxy]heptyl 5-amino-2-[4-amino-2-[7-[4-(4-cyanophenyl)phenoxy]heptoxycarbonyl]phenyl]benzoate is N#Cc1ccc(-c2ccc(OCCCCCCCOC(=O)c3cc(N)ccc3-c3ccc(N)cc3C(=O)OCCCCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1.
What is the InChIKey of 7-[4-(4-cyanophenyl)phenoxy]heptyl 5-amino-2-[4-amino-2-[7-[4-(4-cyanophenyl)phenoxy]heptoxycarbonyl]phenyl]benzoate?
The InChIKey is CSSRTLAFMPIIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54N4O6/c55-37-39-11-15-41(16-12-39)43-19-25-47(26-20-43)61-31-7-3-1-5-9-33-63-53(59)51-35-45(57)23-29-49(51)50-30-24-46(58)36-52(50)54(60)64-34-10-6-2-4-8-32-62-48-27-21-44(22-28-48)42-17-13-40(38-56)14-18-42/h11-30,35-36H,1-10,31-34,57-58H2.
What are the key properties of 7-[4-(4-cyanophenyl)phenoxy]heptyl 5-amino-2-[4-amino-2-[7-[4-(4-cyanophenyl)phenoxy]heptoxycarbonyl]phenyl]benzoate?
7-[4-(4-cyanophenyl)phenoxy]heptyl 5-amino-2-[4-amino-2-[7-[4-(4-cyanophenyl)phenoxy]heptoxycarbonyl]phenyl]benzoate has a molecular weight of 855.05 g/mol, XLogP of 11.97, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-cyanophenyl)phenoxy]heptyl 5-amino-2-[4-amino-2-[7-[4-(4-cyanophenyl)phenoxy]heptoxycarbonyl]phenyl]benzoate is sourced from PubChem (CID 102383847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).