pentyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate

C28H31N5O2 — CID 168747292

IUPACpentyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
SMILESCCCCCOC(=O)c1ccc(/N=N/c2ccc(/N=N/c3ccc(N4CCCC4)cc3)cc2)cc1
InChIInChI=1S/C28H31N5O2/c1-2-3-6-21-35-28(34)22-7-9-23(10-8-22)29-30-24-11-13-25(14-12-24)31-32-26-15-17-27(18-16-26)33-19-4-5-20-33/h7-18H,2-6,19-21H2,1H3/b30-29+,32-31+
InChIKeyULDJTRGVWHLXCY-PNBBGTCESA-N
MW469.59 g/mol
LogP8.46
Rot. Bonds10

About pentyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate

pentyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate (PubChem CID 168747292) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is pentyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate.

Molecular Properties

Compound Namepentyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
PubChem CID168747292
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Namepentyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
SMILESCCCCCOC(=O)c1ccc(/N=N/c2ccc(/N=N/c3ccc(N4CCCC4)cc3)cc2)cc1
InChIInChI=1S/C28H31N5O2/c1-2-3-6-21-35-28(34)22-7-9-23(10-8-22)29-30-24-11-13-25(14-12-24)31-32-26-15-17-27(18-16-26)33-19-4-5-20-33/h7-18H,2-6,19-21H2,1H3/b30-29+,32-31+
InChIKeyULDJTRGVWHLXCY-PNBBGTCESA-N
XLogP8.46
TPSA78.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

hexyl 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 157055186
butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 129101711
butyl 4-(4-piperidin-1-ylphenyl)sulfonylbenzoate
CID 21178229
butyl 4-[[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoate
CID 129101773
hexyl 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzoate
CID 22973680
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
butyl 4-(4-ethylpiperidin-1-yl)benzoate
CID 156711589
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
butyl 4-[[2-chloro-4-(4-hexanoylpiperazin-1-yl)phenyl]diazenyl]benzoate
CID 102416228
butyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate
CID 158696483
pent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate
CID 86244989

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate?
The IUPAC name of pentyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate (CID 168747292) is pentyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate.
What is the SMILES notation for pentyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate?
The canonical SMILES for pentyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate is CCCCCOC(=O)c1ccc(/N=N/c2ccc(/N=N/c3ccc(N4CCCC4)cc3)cc2)cc1.
What is the InChIKey of pentyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate?
The InChIKey is ULDJTRGVWHLXCY-PNBBGTCESA-N. The full InChI is InChI=1S/C28H31N5O2/c1-2-3-6-21-35-28(34)22-7-9-23(10-8-22)29-30-24-11-13-25(14-12-24)31-32-26-15-17-27(18-16-26)33-19-4-5-20-33/h7-18H,2-6,19-21H2,1H3/b30-29+,32-31+.
What are the key properties of pentyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate?
pentyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate has a molecular weight of 469.59 g/mol, XLogP of 8.46, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate is sourced from PubChem (CID 168747292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).