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

C27H29N5O2 — CID 129101711

IUPACbutyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
SMILESCCCCOC(=O)c1ccc(/N=N/c2ccc(/N=N/c3ccc(N4CCCC4)cc3)cc2)cc1
InChIInChI=1S/C27H29N5O2/c1-2-3-20-34-27(33)21-6-8-22(9-7-21)28-29-23-10-12-24(13-11-23)30-31-25-14-16-26(17-15-25)32-18-4-5-19-32/h6-17H,2-5,18-20H2,1H3/b29-28+,31-30+
InChIKeyOMXJHDKFKCFNAY-DUJDKOHPSA-N
MW455.56 g/mol
LogP8.07
Rot. Bonds9

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

butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate (PubChem CID 129101711) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate.

Molecular Properties

Compound Namebutyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
PubChem CID129101711
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Namebutyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
SMILESCCCCOC(=O)c1ccc(/N=N/c2ccc(/N=N/c3ccc(N4CCCC4)cc3)cc2)cc1
InChIInChI=1S/C27H29N5O2/c1-2-3-20-34-27(33)21-6-8-22(9-7-21)28-29-23-10-12-24(13-11-23)30-31-25-14-16-26(17-15-25)32-18-4-5-19-32/h6-17H,2-5,18-20H2,1H3/b29-28+,31-30+
InChIKeyOMXJHDKFKCFNAY-DUJDKOHPSA-N
XLogP8.07
TPSA78.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 58.07
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

pentyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 168747292
hexyl 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 157055186
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
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
butyl 4-(4-ethylpiperidin-1-yl)benzoate
CID 156711589
butyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate
CID 158696483
(4-methoxycarbonylphenyl) 4-[(4-pyrrolidin-1-ylphenyl)diazenyl]benzoate
CID 145155722
butyl 4-[[2-chloro-4-(4-hexanoylpiperazin-1-yl)phenyl]diazenyl]benzoate
CID 102416228
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
hexyl 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzoate
CID 22973680
(4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
CID 139387004

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate?
The IUPAC name of butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate (CID 129101711) is butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate.
What is the SMILES notation for butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate?
The canonical SMILES for butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate is CCCCOC(=O)c1ccc(/N=N/c2ccc(/N=N/c3ccc(N4CCCC4)cc3)cc2)cc1.
What is the InChIKey of butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate?
The InChIKey is OMXJHDKFKCFNAY-DUJDKOHPSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-2-3-20-34-27(33)21-6-8-22(9-7-21)28-29-23-10-12-24(13-11-23)30-31-25-14-16-26(17-15-25)32-18-4-5-19-32/h6-17H,2-5,18-20H2,1H3/b29-28+,31-30+.
What are the key properties of butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate?
butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate has a molecular weight of 455.56 g/mol, XLogP of 8.07, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate is sourced from PubChem (CID 129101711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).