2-[4-[[4-[[2,3-difluoro-4-(3-oxopentoxy)phenyl]diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl prop-2-enoate

C30H31F2N5O4 — CID 161427329

IUPAC2-[4-[[4-[[2,3-difluoro-4-(3-oxopentoxy)phenyl]diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(CC)c1ccc(/N=N/c2ccc(/N=N/c3ccc(OCCC(=O)CC)c(F)c3F)cc2)cc1
InChIInChI=1S/C30H31F2N5O4/c1-4-25(38)17-19-40-27-16-15-26(29(31)30(27)32)36-35-22-9-7-21(8-10-22)33-34-23-11-13-24(14-12-23)37(6-3)18-20-41-28(39)5-2/h5,7-16H,2,4,6,17-20H2,1,3H3/b34-33+,36-35+
InChIKeyVIUZVTRINSZJHJ-WXBFSDFVSA-N
MW563.61 g/mol
LogP8.10
Rot. Bonds15

About 2-[4-[[4-[[2,3-difluoro-4-(3-oxopentoxy)phenyl]diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl prop-2-enoate

2-[4-[[4-[[2,3-difluoro-4-(3-oxopentoxy)phenyl]diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl prop-2-enoate (PubChem CID 161427329) has the molecular formula C30H31F2N5O4 and a molecular weight of 563.61 g/mol. Its IUPAC name is 2-[4-[[4-[[2,3-difluoro-4-(3-oxopentoxy)phenyl]diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[[4-[[2,3-difluoro-4-(3-oxopentoxy)phenyl]diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl prop-2-enoate
PubChem CID161427329
Molecular FormulaC30H31F2N5O4
Molecular Weight563.61 g/mol
Exact Mass563.23
IUPAC Name2-[4-[[4-[[2,3-difluoro-4-(3-oxopentoxy)phenyl]diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(CC)c1ccc(/N=N/c2ccc(/N=N/c3ccc(OCCC(=O)CC)c(F)c3F)cc2)cc1
InChIInChI=1S/C30H31F2N5O4/c1-4-25(38)17-19-40-27-16-15-26(29(31)30(27)32)36-35-22-9-7-21(8-10-22)33-34-23-11-13-24(14-12-23)37(6-3)18-20-41-28(39)5-2/h5,7-16H,2,4,6,17-20H2,1,3H3/b34-33+,36-35+
InChIKeyVIUZVTRINSZJHJ-WXBFSDFVSA-N
XLogP8.10
TPSA105.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.61
LogP ≤ 58.10
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 87412965
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 158565238
2-[4-[[3-fluoro-4-[[4-[(4-hexylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl prop-2-enoate
CID 164843020
[4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate
CID 164843008
2-(N-ethyl-3-methylanilino)ethyl prop-2-enoate
CID 137371297
11-[4-[[2-[[4-[ethyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate
CID 166512682
2-[4-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate
CID 59017027
2-[N-(2-hydroxyethyl)-4-[[4-(prop-2-enoylamino)phenyl]diazenyl]anilino]ethyl prop-2-enoate
CID 130465056
9-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl 2-prop-2-enoyloxypropanoate
CID 156628712
11-[4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate
CID 156628714
7-[4-[[4-[[4-[ethyl(2-propanoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]heptyl butanoate
CID 174198662
9-[[6-[[2-methyl-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-3-pyridinyl]oxy]nonyl propanoate
CID 156628746

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[2,3-difluoro-4-(3-oxopentoxy)phenyl]diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[[4-[[2,3-difluoro-4-(3-oxopentoxy)phenyl]diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl prop-2-enoate (CID 161427329) is 2-[4-[[4-[[2,3-difluoro-4-(3-oxopentoxy)phenyl]diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[[4-[[2,3-difluoro-4-(3-oxopentoxy)phenyl]diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[[4-[[2,3-difluoro-4-(3-oxopentoxy)phenyl]diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl prop-2-enoate is C=CC(=O)OCCN(CC)c1ccc(/N=N/c2ccc(/N=N/c3ccc(OCCC(=O)CC)c(F)c3F)cc2)cc1.
What is the InChIKey of 2-[4-[[4-[[2,3-difluoro-4-(3-oxopentoxy)phenyl]diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl prop-2-enoate?
The InChIKey is VIUZVTRINSZJHJ-WXBFSDFVSA-N. The full InChI is InChI=1S/C30H31F2N5O4/c1-4-25(38)17-19-40-27-16-15-26(29(31)30(27)32)36-35-22-9-7-21(8-10-22)33-34-23-11-13-24(14-12-23)37(6-3)18-20-41-28(39)5-2/h5,7-16H,2,4,6,17-20H2,1,3H3/b34-33+,36-35+.
What are the key properties of 2-[4-[[4-[[2,3-difluoro-4-(3-oxopentoxy)phenyl]diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl prop-2-enoate?
2-[4-[[4-[[2,3-difluoro-4-(3-oxopentoxy)phenyl]diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl prop-2-enoate has a molecular weight of 563.61 g/mol, XLogP of 8.10, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[2,3-difluoro-4-(3-oxopentoxy)phenyl]diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl prop-2-enoate is sourced from PubChem (CID 161427329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).