butyl 4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,6-difluorobenzoate

C25H25F2N3O2 — CID 164843003

IUPACbutyl 4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,6-difluorobenzoate
SMILESCCCCOC(=O)c1c(F)cc(-c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)cc1F
InChIInChI=1S/C25H25F2N3O2/c1-4-5-14-32-25(31)24-22(26)15-18(16-23(24)27)17-6-8-19(9-7-17)28-29-20-10-12-21(13-11-20)30(2)3/h6-13,15-16H,4-5,14H2,1-3H3/b29-28+
InChIKeySJNNPNDCPHMWCY-ZQHSETAFSA-N
MW437.49 g/mol
LogP7.07
Rot. Bonds8

About butyl 4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,6-difluorobenzoate

butyl 4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,6-difluorobenzoate (PubChem CID 164843003) has the molecular formula C25H25F2N3O2 and a molecular weight of 437.49 g/mol. Its IUPAC name is butyl 4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,6-difluorobenzoate.

Molecular Properties

Compound Namebutyl 4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,6-difluorobenzoate
PubChem CID164843003
Molecular FormulaC25H25F2N3O2
Molecular Weight437.49 g/mol
Exact Mass437.19
IUPAC Namebutyl 4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,6-difluorobenzoate
SMILESCCCCOC(=O)c1c(F)cc(-c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)cc1F
InChIInChI=1S/C25H25F2N3O2/c1-4-5-14-32-25(31)24-22(26)15-18(16-23(24)27)17-6-8-19(9-7-17)28-29-20-10-12-21(13-11-20)30(2)3/h6-13,15-16H,4-5,14H2,1-3H3/b29-28+
InChIKeySJNNPNDCPHMWCY-ZQHSETAFSA-N
XLogP7.07
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

heptyl 4-[[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-3-fluorophenyl]diazenyl]benzoate
CID 164843023
3-(2-methylprop-2-enoyloxy)propyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 100943241
4-butoxy-N-[4-[[4-(dimethylamino)phenyl]diazenyl]-2-fluorophenyl]-2-fluorobenzamide
CID 171415032
nitrous acid;octyl 4-(dimethylamino)benzoate
CID 174402955
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
[4-[[4-(diethylamino)phenyl]diazenyl]-2-fluorophenyl] 4-octoxybenzoate;(2-fluoro-4-octoxyphenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate;(3-fluoro-4-octoxyphenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate;hexyl 4-[4-[[4-(dimethylamino)phenyl]diazenyl]-2-fluorophenyl]benzoate;hexyl 4-[4-[[4-(dimethylamino)phenyl]diazenyl]-3-fluorophenyl]benzoate;hexyl 4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2-fluorobenzoate;hexyl 4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-3-fluorobenzoate
CID 167574875
butyl 3-amino-2,6-difluorobenzoate
CID 70315596
4-O-[4-[[4-(dimethylamino)phenyl]diazenyl]-3-fluorophenyl] 1-O-(4-ethoxycarbonylphenyl) benzene-1,4-dicarboxylate;1-O-[4-[4-[[4-(dimethylamino)phenyl]diazenyl]-3-methylphenyl]phenyl] 4-O-ethyl 2-fluorobenzene-1,4-dicarboxylate;[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl] 3-fluoro-4-(4-octoxyphenyl)benzoate;ethyl 4-[4-[4-[[4-(dimethylamino)phenyl]diazenyl]-3-fluorobenzoyl]oxyphenyl]-3-fluorobenzoate;ethyl 4-[4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenoxy]carbonylphenyl]-3-fluorobenzoate;[3-fluoro-4-(4-octoxyphenyl)phenyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 167648356
CID 159753537
CID 159753537
4-[[2-fluoro-4-[(E)-2-(4-octoxyphenyl)ethenyl]phenyl]diazenyl]-N,N-dimethylaniline
CID 164842946
1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propan-1-one
CID 58678925
butyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
CID 136794477

Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,6-difluorobenzoate?
The IUPAC name of butyl 4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,6-difluorobenzoate (CID 164843003) is butyl 4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,6-difluorobenzoate.
What is the SMILES notation for butyl 4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,6-difluorobenzoate?
The canonical SMILES for butyl 4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,6-difluorobenzoate is CCCCOC(=O)c1c(F)cc(-c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)cc1F.
What is the InChIKey of butyl 4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,6-difluorobenzoate?
The InChIKey is SJNNPNDCPHMWCY-ZQHSETAFSA-N. The full InChI is InChI=1S/C25H25F2N3O2/c1-4-5-14-32-25(31)24-22(26)15-18(16-23(24)27)17-6-8-19(9-7-17)28-29-20-10-12-21(13-11-20)30(2)3/h6-13,15-16H,4-5,14H2,1-3H3/b29-28+.
What are the key properties of butyl 4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,6-difluorobenzoate?
butyl 4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,6-difluorobenzoate has a molecular weight of 437.49 g/mol, XLogP of 7.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,6-difluorobenzoate is sourced from PubChem (CID 164843003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).