2-[4-[[3-fluoro-4-[[4-[(4-hexylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl prop-2-enoate

C36H38FN7O2 — CID 164843020

IUPAC2-[4-[[3-fluoro-4-[[4-[(4-hexylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(C)c1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(CCCCCC)cc4)cc3)c(F)c2)cc1
InChIInChI=1S/C36H38FN7O2/c1-4-6-7-8-9-27-10-12-28(13-11-27)38-39-29-14-16-30(17-15-29)41-43-35-23-20-32(26-34(35)37)42-40-31-18-21-33(22-19-31)44(3)24-25-46-36(45)5-2/h5,10-23,26H,2,4,6-9,24-25H2,1,3H3/b39-38+,42-40+,43-41+
InChIKeyMUNILNQOPHHHPG-CSJPDCIZSA-N
MW619.75 g/mol
LogP11.36
Rot. Bonds16

About 2-[4-[[3-fluoro-4-[[4-[(4-hexylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl prop-2-enoate

2-[4-[[3-fluoro-4-[[4-[(4-hexylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl prop-2-enoate (PubChem CID 164843020) has the molecular formula C36H38FN7O2 and a molecular weight of 619.75 g/mol. Its IUPAC name is 2-[4-[[3-fluoro-4-[[4-[(4-hexylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[[3-fluoro-4-[[4-[(4-hexylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl prop-2-enoate
PubChem CID164843020
Molecular FormulaC36H38FN7O2
Molecular Weight619.75 g/mol
Exact Mass619.31
IUPAC Name2-[4-[[3-fluoro-4-[[4-[(4-hexylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(C)c1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(CCCCCC)cc4)cc3)c(F)c2)cc1
InChIInChI=1S/C36H38FN7O2/c1-4-6-7-8-9-27-10-12-28(13-11-27)38-39-29-14-16-30(17-15-29)41-43-35-23-20-32(26-34(35)37)42-40-31-18-21-33(22-19-31)44(3)24-25-46-36(45)5-2/h5,10-23,26H,2,4,6-9,24-25H2,1,3H3/b39-38+,42-40+,43-41+
InChIKeyMUNILNQOPHHHPG-CSJPDCIZSA-N
XLogP11.36
TPSA103.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.75
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate
CID 164843008
heptyl 4-[[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-3-fluorophenyl]diazenyl]benzoate
CID 164843023
2-[N-methyl-4-[[4-(2-methylbutylsulfonyl)phenyl]diazenyl]anilino]ethyl prop-2-enoate
CID 19020022
4-[[2-fluoro-4-[(4-nonylphenyl)iminomethyl]phenyl]diazenyl]-N,N-dimethylaniline
CID 164842926
9-[[6-[[2-methyl-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-3-pyridinyl]oxy]nonyl propanoate
CID 156628746
6-[4-[(4-methoxyphenyl)diazenyl]-N-methylanilino]hexyl prop-2-enoate
CID 122396609
[4-[4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoyl]oxyphenyl] 4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoate
CID 155624241
2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 100992588
2-[4-[[4-[[2,3-difluoro-4-(3-oxopentoxy)phenyl]diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl prop-2-enoate
CID 161427329
4-(2-methylprop-2-enoyloxy)butyl 4-[[2-fluoro-4-[[4-[3-[4-(1-prop-2-enoyloxyhexan-3-yl)anilino]propyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate
CID 167287618
2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 87412965
N-hexyl-N-methyl-4-[[4-(2-phenylethyl)phenyl]diazenyl]aniline
CID 71322290

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-fluoro-4-[[4-[(4-hexylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[[3-fluoro-4-[[4-[(4-hexylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl prop-2-enoate (CID 164843020) is 2-[4-[[3-fluoro-4-[[4-[(4-hexylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[[3-fluoro-4-[[4-[(4-hexylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[[3-fluoro-4-[[4-[(4-hexylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl prop-2-enoate is C=CC(=O)OCCN(C)c1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(CCCCCC)cc4)cc3)c(F)c2)cc1.
What is the InChIKey of 2-[4-[[3-fluoro-4-[[4-[(4-hexylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl prop-2-enoate?
The InChIKey is MUNILNQOPHHHPG-CSJPDCIZSA-N. The full InChI is InChI=1S/C36H38FN7O2/c1-4-6-7-8-9-27-10-12-28(13-11-27)38-39-29-14-16-30(17-15-29)41-43-35-23-20-32(26-34(35)37)42-40-31-18-21-33(22-19-31)44(3)24-25-46-36(45)5-2/h5,10-23,26H,2,4,6-9,24-25H2,1,3H3/b39-38+,42-40+,43-41+.
What are the key properties of 2-[4-[[3-fluoro-4-[[4-[(4-hexylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl prop-2-enoate?
2-[4-[[3-fluoro-4-[[4-[(4-hexylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl prop-2-enoate has a molecular weight of 619.75 g/mol, XLogP of 11.36, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-fluoro-4-[[4-[(4-hexylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl prop-2-enoate is sourced from PubChem (CID 164843020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).