4-butoxy-N-[4-[[4-(dimethylamino)phenyl]diazenyl]-2-fluorophenyl]-2-fluorobenzamide

C25H26F2N4O2 — CID 171415032

IUPAC4-butoxy-N-[4-[[4-(dimethylamino)phenyl]diazenyl]-2-fluorophenyl]-2-fluorobenzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(/N=N/c3ccc(N(C)C)cc3)cc2F)c(F)c1
InChIInChI=1S/C25H26F2N4O2/c1-4-5-14-33-20-11-12-21(22(26)16-20)25(32)28-24-13-8-18(15-23(24)27)30-29-17-6-9-19(10-7-17)31(2)3/h6-13,15-16H,4-5,14H2,1-3H3,(H,28,32)/b30-29+
InChIKeyPPJIPCRQXJVHHZ-QVIHXGFCSA-N
MW452.51 g/mol
LogP6.88
Rot. Bonds9

About 4-butoxy-N-[4-[[4-(dimethylamino)phenyl]diazenyl]-2-fluorophenyl]-2-fluorobenzamide

4-butoxy-N-[4-[[4-(dimethylamino)phenyl]diazenyl]-2-fluorophenyl]-2-fluorobenzamide (PubChem CID 171415032) has the molecular formula C25H26F2N4O2 and a molecular weight of 452.51 g/mol. Its IUPAC name is 4-butoxy-N-[4-[[4-(dimethylamino)phenyl]diazenyl]-2-fluorophenyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-butoxy-N-[4-[[4-(dimethylamino)phenyl]diazenyl]-2-fluorophenyl]-2-fluorobenzamide
PubChem CID171415032
Molecular FormulaC25H26F2N4O2
Molecular Weight452.51 g/mol
Exact Mass452.20
IUPAC Name4-butoxy-N-[4-[[4-(dimethylamino)phenyl]diazenyl]-2-fluorophenyl]-2-fluorobenzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(/N=N/c3ccc(N(C)C)cc3)cc2F)c(F)c1
InChIInChI=1S/C25H26F2N4O2/c1-4-5-14-33-20-11-12-21(22(26)16-20)25(32)28-24-13-8-18(15-23(24)27)30-29-17-6-9-19(10-7-17)31(2)3/h6-13,15-16H,4-5,14H2,1-3H3,(H,28,32)/b30-29+
InChIKeyPPJIPCRQXJVHHZ-QVIHXGFCSA-N
XLogP6.88
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 56.88
H-Bond Donors ≤ 51
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

4-butoxy-2-fluorobenzoate
CID 7015592
1-(4-butoxy-2-fluorophenyl)ethanone
CID 2773433
methyl 2-fluoro-4-octoxybenzoate
CID 59683755
butyl 4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,6-difluorobenzoate
CID 164843003
heptyl 4-[[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-3-fluorophenyl]diazenyl]benzoate
CID 164843023
2-(dimethylamino)-1-(2-fluoro-4-nonoxyphenyl)ethanone
CID 170896252
4-[[2-fluoro-4-[(E)-2-(4-octoxyphenyl)ethenyl]phenyl]diazenyl]-N,N-dimethylaniline
CID 164842946
N-(2-butoxy-5-methoxyphenyl)-4-chloro-2-fluorobenzamide
CID 35363899
3-(2-fluoro-4-nonoxyphenyl)-3-oxopropanoic acid
CID 170887023
2-fluoro-4-methoxy-N-(3-propoxyphenyl)benzamide
CID 86981158
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
3-[4-[(4-butoxyphenyl)diazenyl]phenoxy]propanoic acid
CID 177145662

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[4-[[4-(dimethylamino)phenyl]diazenyl]-2-fluorophenyl]-2-fluorobenzamide?
The IUPAC name of 4-butoxy-N-[4-[[4-(dimethylamino)phenyl]diazenyl]-2-fluorophenyl]-2-fluorobenzamide (CID 171415032) is 4-butoxy-N-[4-[[4-(dimethylamino)phenyl]diazenyl]-2-fluorophenyl]-2-fluorobenzamide.
What is the SMILES notation for 4-butoxy-N-[4-[[4-(dimethylamino)phenyl]diazenyl]-2-fluorophenyl]-2-fluorobenzamide?
The canonical SMILES for 4-butoxy-N-[4-[[4-(dimethylamino)phenyl]diazenyl]-2-fluorophenyl]-2-fluorobenzamide is CCCCOc1ccc(C(=O)Nc2ccc(/N=N/c3ccc(N(C)C)cc3)cc2F)c(F)c1.
What is the InChIKey of 4-butoxy-N-[4-[[4-(dimethylamino)phenyl]diazenyl]-2-fluorophenyl]-2-fluorobenzamide?
The InChIKey is PPJIPCRQXJVHHZ-QVIHXGFCSA-N. The full InChI is InChI=1S/C25H26F2N4O2/c1-4-5-14-33-20-11-12-21(22(26)16-20)25(32)28-24-13-8-18(15-23(24)27)30-29-17-6-9-19(10-7-17)31(2)3/h6-13,15-16H,4-5,14H2,1-3H3,(H,28,32)/b30-29+.
What are the key properties of 4-butoxy-N-[4-[[4-(dimethylamino)phenyl]diazenyl]-2-fluorophenyl]-2-fluorobenzamide?
4-butoxy-N-[4-[[4-(dimethylamino)phenyl]diazenyl]-2-fluorophenyl]-2-fluorobenzamide has a molecular weight of 452.51 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[4-[[4-(dimethylamino)phenyl]diazenyl]-2-fluorophenyl]-2-fluorobenzamide is sourced from PubChem (CID 171415032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).